[ CAS No. 111-87-5 ] {[proInfo.proName]}

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Quality Control of [ 111-87-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 111-87-5 ]

SDS Specification

Alternatived Products of [ 111-87-5 ]

Product Citations

Physicochemical properties and cytochromes P-450 kinetics of the trifluoroacetamido derivative of phenacetin

Cure, Hannah L ; Shell, Thomas A ; Results Chem.,2024,13,101918. DOI: 10.1016/j.rechem.2024.101918

Abstract: Substituting hydrogen atoms with fluorine alters physicochemical properties often resulting in improved drug action relative to the parent molecule. The high electronegativity of fluorine changes the electron density distribution of the molecule; however, the substitution does not significantly change the size of the molecule because hydrogen and fluorine have similar atomic radii. A trifluoroacetamido derivative (TFA-phenacetin) of phenacetin, an analgesic antipyretic drug, was synthesized to compare its lipophilicity to the parent molecule by determining octanol–water partition coefficients. TFA-phenacetin is over seven times more lipophilic than phenacetin, which suggests that TFA-phenacetin would have better bioavailability relative to phenacetin. The kinetics of cytochromes P-450 (CYP) catalyzed oxidation of phenacetin and TFA-phenacetin were compared using Sprague Dawley (SD) rat liver microsomes. Phenacetin and TFA-phenacetin have the same apparent binding affinity for the SD rat liver microsome CYP proteome and undergo CYP catalyzed oxidation at the same rate in the presence of SD rat liver microsomes.

Keywords: Phenacetin ; Fluorine derivative ; Lipophilicity

Purchased from AmBeed: 2646-71-1 ; 111-87-5

Product Details of [ 111-87-5 ]

CAS No. :	111-87-5	MDL No. :	MFCD00002988
Formula :	C₈H₁₈O	Boiling Point :	-
Linear Structure Formula :	H₃C(CH₂)₇OH	InChI Key :	KBPLFHHGFOOTCA-UHFFFAOYSA-N
M.W :	130.23	Pubchem ID :	957
Synonyms :	Octanol	Chemical Name :	n-Octanol

Calculated chemistry of [ 111-87-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.73
TPSA :	20.23 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	3.0
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	2.22
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	2.44

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	0.94 mg/ml ; 0.00722 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.106 mg/ml ; 0.000814 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.49
Solubility :	0.423 mg/ml ; 0.00325 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Safety of [ 111-87-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P273-P280-P305+P351+P338-P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H319-H402-H412	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 111-87-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 111-87-5 ]
Downstream synthetic route of [ 111-87-5 ]

[ 111-87-5 ] Synthesis Path-Upstream 1~1

1
[ 111-87-5 ]
[ 62-90-8 ]

Reference： [1] Patent: US3959322, 1976, A,

[ 111-87-5 ] Synthesis Path-Downstream 1~11

1
[ 108-31-6 ]
[ 111-87-5 ]
[ 2370-71-0 ]
[ 2915-53-9 ]

Reference： [1]Journal of the Chemical Society. Perkin transactions I,1998,p. 1913 - 1917

2
[ 108-31-6 ]
[ 111-87-5 ]
[ 2915-53-9 ]

Reference： [1]Journal of Chemical and Engineering Data,2006,vol. 51,p. 2045 - 2050
[2]Physical Chemistry Chemical Physics,1999,vol. 1,p. 4395 - 4407
[3]Journal of Chemical and Engineering Data,2006,vol. 51,p. 1761 - 1768
[4]Bulletin of the Chemical Society of Japan,2010,vol. 83,p. 651 - 659
[5]RSC Advances,2013,vol. 3,p. 25849 - 25857

3
[ 51792-34-8 ]
[ 111-87-5 ]
[ 207802-19-5 ]

Reference： [1]Dyes and Pigments,2012,vol. 92,p. 1042 - 1051
[2]Tetrahedron,2004,vol. 60,p. 10671 - 10680
[3]Chemical Communications,2002,p. 2642 - 2643
[4]RSC Advances,2017,vol. 7,p. 25444 - 25449

4
[ 111-87-5 ]
octyloctanoate [ No CAS ]
[ 2915-53-9 ]

Reference： [1]Heterocycles,1996,vol. 43,p. 589 - 599

5
[ 111-87-5 ]
[ 320-47-8 ]
[ 1094279-18-1 ]

Reference： [1]Chemistry - A European Journal,2009,vol. 15,p. 612 - 622

6
[ 108-31-6 ]
[ 111-87-5 ]
[ 2915-53-9 ]
[ 2997-85-5 ]

Reference： [1]Journal of the Iranian Chemical Society,2012,vol. 9,p. 529 - 534

7
[ 111-87-5 ]
[ 67515-59-7 ]
[ 1005408-90-1 ]

Yield	Reaction Conditions	Operation in experiment
96%	With potassium tert-butylate; In tetrahydrofuran; at 115℃; for 0.0166667h;Microwave irradiation;	<strong>[67515-59-7]4-fluoro-3-(trifluoromethyl)benzonitrile</strong> (1 equiv) and the alcohol (1 equiv) were added to a microwave vial and cooled in an ice bath, then 0.5M potassium tert- butoxide in tetrahydrofuran (1.1 equiv) was carefully added and allowed to warm to room temperature. The contents were then heated to 115 C for 1 minute in the microwave. After cooling, celite was added and the solvent was removed under reduced pressure. The resulting powder was subjected to flash chromatography on silica gel.
96%	With potassium tert-butylate; In tetrahydrofuran; at 115℃; for 0.0166667h;Cooling with ice; Microwave irradiation;	General procedure: <strong>[67515-59-7]4-fluoro-3-(trifluoromethyl)benzonitrile</strong> (1 equiv) and the alcohol (1 equiv) were added to a microwave vial and cooled in an ice bath, then 0.5M potassium tert-butoxide in tetrahydrofuran (1.1 equiv) was carefully added and allowed to warm to room temperature. The contents were then heated to 1 15 C for 1 minute in the microwave. After cooling, celite was added and the solvent was removed under reduced pressure. The resulting powder was subjected to flash chromatography on silica gel.

Reference： [1]Patent: WO2016/54261,2016,A1 .Location in patent: Page/Page column 105; 107; 110
[2]Patent: WO2017/172989,2017,A1 .Location in patent: Page/Page column 131
[3]ACS Medicinal Chemistry Letters,2013,vol. 4,p. 942 - 947

8
[ 111-87-5 ]
[ 4983-28-2 ]
[ 1610925-17-1 ]

Yield	Reaction Conditions	Operation in experiment
65%	With di-isopropyl azodicarboxylate; triethylamine; triphenylphosphine; In tetrahydrofuran; at 0 - 20℃; for 16h;	[00222] To a mixture of <strong>[4983-28-2]2-chloropyrimidin-5-ol</strong> (700 mg, 5.4 mmol, 1.0 eq), octan-1-ol (1.05 g, 8.1 mmol, 1.5 eq), PPh3 (2.8 g, 10.8 mmol, 2.0 eq) and triethylamine (1.63 g, 16.2 mol, 3.0 eq) in THF (14 mL) was added dropwise DIAD (2.18 g, 10.8 mmol, 2.0 eq) at 0 °C. The mixture was allowed to warm up to rt and stirred for 16 h. The solvent was then removed under reduced pressure and the residue was purified by column chromatography on silica gel (PE/EA=10/1) to give the title compound as a yellow oil (847 mg, 65percent yield). LCMS mlz 243.1 [M+H] 1H NMR (CDC13, 400 MHz) 5: 8.28 (s, 2H), 4.05 (t, J= 6.8 Hz, 2H), 1.85-1.78 (m, 2H), 1.42-1.26 (m, 1OH), 0.90-0.86 (m, 3H).

Reference： [1]Patent: WO2014/81752,2014,A1 .Location in patent: Paragraph 00222

9
[ 111-87-5 ]
[ 3027-21-2 ]
(methoxy)(octoxy)(methyl)(phenyl)silane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
95.8%	With CBV600; at 110℃; for 0.0833333h;Microwave irradiation; Inert atmosphere;	10143] A mixture of 3.0 mmol of <strong>[3027-21-2]methylphenyldi(methoxy)silane</strong> (Ia), 3.3 mmol of octanol (lie) and 10mg of CBV 600 (by Zeolyst International) was charged into a reaction tube, with stirring for 5 minutes at 1100 C., using a microwave irradiation device (Discover by CEM Corporation), understream of nitrogen gas at a flow rate of 50 mE/minute, in an open system. The resulting product was analyzed using a gas chromatograph and a gas chromatographlmass spectrometet The analysis results revealed that octoxysilane (Ille) (mixture of IIIe-1: methylphenyl(methoxy)(octoxy)silane and IIIe-2:methylphenyldi(octoxy)silane, IIIe-1: IIIe-2=97:3) was generated with a yield of 95.8percent.
	With CBV600; at 80℃; for 0.0833333h;Microwave irradiation;	General procedure: di(methoxy)(methyl)(phenyl) silane (IIIa) 1.6mmol, 2-methoxyethanol (IVa) 3.2mmol, CBV780 (Zeolyst Co., Ltd.) 5 mg of the mixture in the reaction tube, 10 minutes at room temperature (25 °C ). An analysis result of a product gas chromatograph (GC), gas chromatograph/mass spectrometer (GC-MS), in nuclear magnetic resonance spectrum analyzer (NMR)and, as a product, di(2-methoxyethoxy)silane(phenyl)(methyl) (Va-2) (= (Ia-1) alkoxysilanes of partially substd. (methoxyacetic) (2-methoxyethoxy) (methyl)(phenylpropionic) silane (Va- 1) (=Ia-1) and generates a total substd. alkylalkoxy silane yield (Va-1: Va-2 = 74:26)of total 68percent, (refer to Table 1) in the part substituted alkoxysilane substd. (Ia-1) 12 50percent of the yield.

Reference： [1]Patent: US2016/2271,2016,A1 .Location in patent: Paragraph 0143
[2]Patent: JP2016/53021,2016,A .Location in patent: Paragraph 0041; 0042; 0045; 0070

10
[ 111-87-5 ]
[ 3027-21-2 ]
(methoxy)(octoxy)(methyl)(phenyl)silane [ No CAS ]
di(octoxy)(methyl)(phenyl)silane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With Amberlyst 15; at 110℃; for 0.0833333h;Microwave irradiation;	10096] A mixture of 1.65 mmol of <strong>[3027-21-2]methylphenyldi(methoxy)silane</strong> (Ia), 6.6 mmol of butanol (ha) and 5 mg of CBV 780 (by Zeolyst International) was charged into a reaction tube, with stirring for 1 minute at room temperature (23° C.). The resulting product was analyzed using a gas chromatograph and a gas chromatographlmass spectrometer. The results revealed that a mixture of butoxysilane (lila) (lila-i:methylphenyl(methoxy)(butoxy)silane and IIIa-2: methylphenyldi(butoxy)silane, lila-i :IIIa-2=90: 10) had been generated with a yield of 88.5percent (see Table 1).10097] Reactions and analyses were carried out in the sameway as in Example 1, but modi1,?ing reaction conditions(starting materials, catalysts, temperature, time and so forth).The results of measurements of product yields are given inTable 1.
	With CBV720; at 110℃; for 0.0833333h;Microwave irradiation;	10096] A mixture of 1.65 mmol of <strong>[3027-21-2]methylphenyldi(methoxy)silane</strong> (Ia), 6.6 mmol of butanol (ha) and 5 mg of CBV 780 (by Zeolyst International) was charged into a reaction tube, with stirring for 1 minute at room temperature (23° C.). The resulting product was analyzed using a gas chromatograph and a gas chromatographlmass spectrometer. The results revealed that a mixture of butoxysilane (lila) (lila-i:methylphenyl(methoxy)(butoxy)silane and IIIa-2: methylphenyldi(butoxy)silane, lila-i :IIIa-2=90: 10) had been generated with a yield of 88.5percent (see Table 1).10097] Reactions and analyses were carried out in the sameway as in Example 1, but modi1,?ing reaction conditions(starting materials, catalysts, temperature, time and so forth).The results of measurements of product yields are given inTable 1.
	With CBV600; at 110℃; for 0.0833333h;Microwave irradiation;	General procedure: di(methoxy)(methyl)(phenyl) silane (IIIa) 1.6mmol, 2-methoxyethanol (IVa) 3.2mmol, CBV780 (Zeolyst Co., Ltd.) 5 mg of the mixture in the reaction tube, 10 minutes at room temperature (25 °C ). An analysis result of a product gas chromatograph (GC), gas chromatograph/mass spectrometer (GC-MS), in nuclear magnetic resonance spectrum analyzer (NMR)and, as a product, di(2-methoxyethoxy)silane(phenyl)(methyl) (Va-2) (= (Ia-1) alkoxysilanes of partially substd. (methoxyacetic) (2-methoxyethoxy) (methyl)(phenylpropionic) silane (Va- 1) (=Ia-1) and generates a total substd. alkylalkoxy silane yield (Va-1: Va-2 = 74:26)of total 68percent, (refer to Table 1) in the part substituted alkoxysilane substd. (Ia-1) 12 50percent of the yield.

Reference： [1]Patent: US2016/2271,2016,A1 .Location in patent: Paragraph 0096; 0097; 0103
[2]Patent: US2016/2271,2016,A1 .Location in patent: Paragraph 0096; 0097; 0103
[3]Patent: JP2016/53021,2016,A .Location in patent: Paragraph 0041; 0042; 0045

11
[ 111-87-5 ]
[ 3027-21-2 ]
di(octoxy)(methyl)(phenyl)silane [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With Amberlyst 15; at 100℃; for 0.333333h;Microwave irradiation; Inert atmosphere;	10263] A mixture of 3.3 mmolof<strong>[3027-21-2]methylphenyldi(methoxy)silane</strong> (Ia), 8.3 mmol of octanol (lie) and 10 mg of Amberlyst 15 (by Dow Chemical) was charged into a reaction tube, with stirring for 20 minutes at 100° C., using a microwave irradiation device (Discover by CEM Corporation), under a stream of nitrogen gas at a flow rate of 70 mE/minute, in an open system. The resulting product was post-processed and distilled in the same way as in Example 101. As a result there were obtained 2.8 mmol (yield 85percent) of methylphenyldi (octoxy)silane (IIIe-2).10264] The physical property values, spectral data and so forth of (IIIe-2) were as follows.10265] Boiling point: 165-175° C./0.6 mmHg (distillation temperature in short-path distillation)10266] Element analysis: C, 73.32; H, 11.21 (measured value); C, 72.95; H, 11.18 (calculated value C23H42O2Si);j0267] ?H-NMR (CDC13): oe 0.34 (s, 3H, SiCH3), 0.88 (t, J=7.i Hz, 6H, CCH3), 1.20-1.37 (m, 20H, OCC(CH2)5), 1.57 (quint, J=7.i Hz, 4H, OCCH2), 3.68-3.76 (m, 4H, OCH2), 7.35-7.43 (m, 3H, aromatic ring H), 7.60-7.65 (m, 2H, aromatic ring H)j0268] ?3C-NMR (CDC13): oe ?4.3, 14.1, 22.7, 25.8, 29.3, 29.4, 31.8, 32.6, 63.0, 127.8, 129.9, 134.0, 135.0j0269] 29Si-NMR (CDC13): oe ?18.0j0270] IR(liquidfilm): 1467,1429,1257,1121,1093,850,800, 778, 736, 699, 483, 437 cm?10271] GC-MS (El, 70 cv): mlz (relative intensity) 363(M-Me, 100), 300 (16), 285 (28), 243 (16), 139 (56), 137(56), 91(23), 77 (18), 69 (56), 57 (17), 55 (26), 43 (36), 41(36)

Reference： [1]Patent: US2016/2271,2016,A1 .Location in patent: Paragraph 0263-0271

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Technical Information

? Appel Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chugaev Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Heat of Combustion ? Hydride Reductions ? Jones Oxidation ? Martin's Sulfurane Dehydrating Reagent ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Preparation of Alcohols ? Preparation of Amines ? Reactions of Alcohols ? Reactions with Organometallic Reagents ? Ritter Reaction ? Sharpless Olefin Synthesis ? Swern Oxidation

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H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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[ CAS No. 111-87-5 ] {[proInfo.proName]}

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