[ CAS No. 6120-95-2 ] {[proInfo.proName]}

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2D 3D

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Quality Control of [ 6120-95-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6120-95-2 ]

SDS Specification

Alternatived Products of [ 6120-95-2 ]

Product Details of [ 6120-95-2 ]

CAS No. :	6120-95-2	MDL No. :	MFCD00001288
Formula :	C₁₀H₁₀O₂	Boiling Point :	No data available
Linear Structure Formula :	C₆H₅C(CH₂)₂CO₂H	InChI Key :	IWWCCNVRNHTGLV-UHFFFAOYSA-N
M.W :	162.19	Pubchem ID :	80206
Synonyms :

Calculated chemistry of [ 6120-95-2 ] Expand+

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.37
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) :	1.62
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.09 mg/ml ; 0.00671 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.2 mg/ml ; 0.00742 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.428 mg/ml ; 0.00264 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.17

Safety of [ 6120-95-2 ]

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

Application In Synthesis of [ 6120-95-2 ]

* 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 [ 6120-95-2 ]

[ 6120-95-2 ] Synthesis Path-Downstream 1~3

1
[ 6120-95-2 ]
[ 31729-66-5 ]

Yield	Reaction Conditions	Operation in experiment
		[673] Example 173 - 3-ri-Methyl-5-(4-methyl-cyclohexyl)-l,2,3,6-tetrahydro-pyridin-4-yl1-5-(l-; [674] To a solution of 1 -phenyl- 1-cyclopropanecarboxylic acid (1.18 g, 5.0 mmol) in anhydrous ether (10 mL) at 0 C was added slowly lithium aluminum hydride solution in THF (1.0 M, 6.0 mL)). The reaction was then stirred at RT for 2 hr. To the reaction mixture was then added water (0.24 mL), 15% aqueous NaOH (0.24 mL), and water (0.72 mL) while stirring. The mixture was stirred for 20 min at RT, filtered and concentrated to give the crude 173A, which was used for the next step without purification.

Reference： [1]Journal of Chemical Research, Miniprint,2001,p. 464 - 474
[2]Helvetica Chimica Acta,1971,vol. 54,p. 868 - 897
[3]Bulletin de la Societe Chimique de France,1964,p. 1993 - 2000
[4]Tetrahedron,1997,vol. 53,p. 3475 - 3486
[5]Helvetica Chimica Acta,1959,vol. 42,p. 2394,2399
[6]Journal of Organic Chemistry,1962,vol. 27,p. 3430 - 3434
[7]Patent: WO2012/83105,2012,A1 .Location in patent: Page/Page column 145-146
[8]Journal of Medicinal Chemistry,2016,vol. 59,p. 10163 - 10175
[9]Advanced Synthesis and Catalysis,2017,vol. 359,p. 1170 - 1176
[10]Advanced Synthesis and Catalysis,2018,vol. 360,p. 4306 - 4311
[11],2021,vol. 12,p. 1232 - 1238

2
[ 31729-66-5 ]
[ 6120-95-2 ]

Reference： [1]Journal of Organic Chemistry,1999,vol. 64,p. 2564 - 2566
[2]Organic Syntheses,2005,vol. 81,p. 195 - 203
[3]Tetrahedron Letters,1998,vol. 39,p. 5323 - 5326

3
[ 1128-56-9 ]
[ 6120-95-2 ]
1-phenyl-N-(1-phenyl-1H-pyrazol-3-yl)cyclopropane-1-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	With N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at 20℃; for 3h;	General procedure: [355] To a solution of 1-phenylpyrazol-3-amine (50 mg, 0.31 mmol, 1.0 eq) in DMF (2.0 mL) was added 1-phenylcyclopropane-1-carboxylic acid (101.8 mg, 0.63 mmol, 2.0 eq), iPr2NEt (165 muL, 0.94 mmol, 3.0 eq), and HATU (143 mg, 0.38 mmol, 1.2 eq). The resultant mixture was stirred at room temperature for 3 h. The reaction mixture was filtered, and the filtrate was concentrated. The crude residue was purified by C18 preparatory HPLC (acetonitrile/water with HCl modifier) to provide 1- phenyl-N-(1-phenyl-1H-pyrazol-3-yl)cyclopropane-1-carboxamide (56.2 mg, 59% yield).

Reference： [1]Patent: WO2018/107056,2018,A1 .Location in patent: Paragraph 355

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Friedel-Crafts Reaction ? Halogenation ? Heat of Combustion ? 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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P262	Do not get in eyes, on skin, or on clothing.
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P321
P322
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P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
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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.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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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.
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[ CAS No. 6120-95-2 ] {[proInfo.proName]}

Quality Control of [ 6120-95-2 ]

Related Doc. of [ 6120-95-2 ]

Product Details of [ 6120-95-2 ]

Calculated chemistry of [ 6120-95-2 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 6120-95-2 ]

Application In Synthesis of [ 6120-95-2 ]

[ 6120-95-2 ] Synthesis Path-Downstream 1~3

Technical Information

Related Functional Groups of [ 6120-95-2 ]

Aryls

Carboxylic Acids

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 6120-95-2 ]