[ CAS No. 1643-26-1 ] {[proInfo.proName]}

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2D 3D

Structure of 1643-26-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1643-26-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1643-26-1 ]

SDS Specification

Alternatived Products of [ 1643-26-1 ]

Product Details of [ 1643-26-1 ]

CAS No. :	1643-26-1	MDL No. :	MFCD01310820
Formula :	C₉H₉FO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GUZLQEOSDXLCKX-UHFFFAOYSA-N
M.W :	168.17	Pubchem ID :	2063866
Synonyms :

Calculated chemistry of [ 1643-26-1 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.75
TPSA :	37.3 ?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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	1.12 mg/ml ; 0.00667 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.11 mg/ml ; 0.00658 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.236 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Safety of [ 1643-26-1 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1643-26-1 ]

* 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.

Downstream synthetic route of [ 1643-26-1 ]

[ 1643-26-1 ] Synthesis Path-Downstream 1~2

1
[ 18944-77-9 ]
[ 1643-26-1 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogen;palladium 10% on activated carbon; In tetrahydrofuran; methanol; at 20℃; for 4h;	(22-1) Synthesis of 3-(2-fluorophenyl)-1-propanol (compound 22-1) 2-Fluorocinnamic acid (10.0 g) was dissolved in methanol (20 ml) and tetrahydrofuran (30 ml), 10% palladium carbon (5.00 g) was added, and the mixture was stirred under a hydrogen atmosphere at room temperature for 4 hr. The reaction container was purged with nitrogen, the solution was filtered, and the filtrate was concentrated to give a white powder (10.3 g). The white powder was dissolved in tetrahydrofuran (100 ml), and a tetrahydrofuran-borane·tetrahydrofuran solution (1 mol/l, 78.3 ml) was added dropwise to the mixture under ice-cooling, and the mixture was stirred under ice-cooling for 30 min, and further at room temperature for 1.5 hr. To the reaction mixture was added water, 1 mol/l aqueous hydrochloric acid solution was added, and the mixture was extracted with ethyl acetate, washed with water, saturated aqueous sodium hydrogen carbonate solution and saturated brine, and dried over anhydrous magnesium sulfate. The solvent was evaporated under reduced pressure to give the object product (8.68 g) as a colorless oil. 1H-NMR(CDCl3) δ (ppm): 1.52-1.58(1H, m), 1.85-1.92(2H, m), 2.75(2H, t, J=7.6Hz), 3.68(2H, t, J=6.3Hz), 6.98-7.08(2H, m), 7.14-7.20(2H, m).

Reference： [1]Journal of Organic Chemistry,1998,vol. 63,p. 432 - 433
[2]Bioorganic and Medicinal Chemistry Letters,2000,vol. 10,p. 1519 - 1522
[3]Patent: EP2168944,2010,A1 .Location in patent: Page/Page column 65

2
[ 1643-26-1 ]
[ 6134-53-8 ]

Reference： [1]Journal of Organic Chemistry,1998,vol. 63,p. 432 - 433

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Isomers

Technical Information

? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? Hunsdiecker-Borodin Reaction ? Hydrogenolysis of Benzyl Ether ? Passerini Reaction ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction ? Vilsmeier-Haack Reaction

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P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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H411	Toxic to aquatic life with long-lasting effects
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[ CAS No. 1643-26-1 ] {[proInfo.proName]}

Quality Control of [ 1643-26-1 ]

Related Doc. of [ 1643-26-1 ]

Product Details of [ 1643-26-1 ]

Calculated chemistry of [ 1643-26-1 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 1643-26-1 ]

Application In Synthesis of [ 1643-26-1 ]

[ 1643-26-1 ] Synthesis Path-Downstream 1~2

Technical Information

Related Functional Groups of [ 1643-26-1 ]

Fluorinated Building Blocks

Aryls

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 1643-26-1 ]