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[ CAS No. 939-90-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 939-90-2
Chemical Structure| 939-90-2
Structure of 939-90-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 939-90-2 ]

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Product Details of [ 939-90-2 ]

CAS No. :939-90-2 MDL No. :MFCD00001292
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :C3H4(C6H5)COOH InChI Key :AHDDRJBFJBDEPW-DTWKUNHWSA-N
M.W : 162.19 Pubchem ID :237413
Synonyms :

Calculated chemistry of [ 939-90-2 ]      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 : 45.49
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) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.61
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 1.86
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.24 mg/ml ; 0.00764 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.49 mg/ml ; 0.0092 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.13
Solubility : 1.21 mg/ml ; 0.00743 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 939-90-2 ]

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

Application In Synthesis of [ 939-90-2 ]

* 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 [ 939-90-2 ]

[ 939-90-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 939-89-9 ]
  • [ 939-90-2 ]
  • [ 939-87-7 ]
  • 2
  • [ 946-38-3 ]
  • [ 939-89-9 ]
  • [ 939-90-2 ]
  • 3
  • [ 939-89-9 ]
  • [ 2243-53-0 ]
  • [ 939-90-2 ]
  • 4
  • [ 939-90-2 ]
  • [ 23020-15-7 ]
YieldReaction ConditionsOperation in experiment
With ChiralpakAD 5 u; In ethanol; at 35℃; under 75007.5 Torr;Supercritical conditions; Resolution of racemate; Preparative supercritical fluid chromatography (SFC) was performed on a Berger Multigram II operating at 50 mL/min at 35 C. and 100 bar backpressure using stacked injections. The column was a ChiralpakAD 5 u, 250×21 mm. The eluent was CO2 (70%) and ethanol (30%).
  • 5
  • 2-phenyl-cyclopropane-carboxylic acid-(1)-ethyl ester [ No CAS ]
  • [ 939-89-9 ]
  • [ 939-90-2 ]
  • 6
  • [ 939-90-2 ]
  • [ 23020-15-7 ]
  • [ 3471-10-1 ]
YieldReaction ConditionsOperation in experiment
Resolution of racemate; ±trans-2-phenylcyclopropanecarboxylic acid was separated into constituent enantiomers (Intermediate Y and Z) using chiral SFC. Intermediate Y: 1HNMR (300 MHz, CDC13) δ 1HNMR (300 MHz, CDC13) δ 7.35-7.09 (m, 5H), 2.61 (ddd, 1H), 1.91 (dq, 1H), 1.67 (q, 1H), 1.42 (dq, 1H). ESIMS m/z [M-H]+ 161.2. [a]D24 4 -259.546 (c 0.119, MeOH). Absolute stereochemistry assigned by comparison with literature (JMC 2000, p3923; JMC 2011, p957). Intermediate Z: 1HNMR (300 MHz, CDC13) δ 7.35-7.09 (m, 5H), 2.61 (ddd, 1H), 1.91 (dq, J = 4.8, 3.9, 1H), 1.67 (q, 1H), 1.42 (dq, 1H). ESIMS m/z [M-H]+ 161.2. [a]D245 +249.261 (c 0.102, MeOH). Absolute stereochemistry assigned by comparison with literature (JMC 2000, p3923; JMC 2011, p957).
  • 8
  • [ 201230-82-2 ]
  • [ 3234-51-3 ]
  • [ 939-89-9 ]
  • [ 939-90-2 ]
  • 9
  • [ 124-38-9 ]
  • [ 36617-02-4 ]
  • [ 939-89-9 ]
  • [ 939-90-2 ]
YieldReaction ConditionsOperation in experiment
With nickel(II) bromide dimethoxyethane; manganese; lithium chloride; 2,9-di-n-hexyl-1,10-phenanthroline; In N,N-dimethyl acetamide; at 30℃; under 760.051 Torr; for 48h;Schlenk technique; General procedure: An oven-dried Schlenk tube containing a stirring bar was charged with NiBr2·glyme (0.02 mmol, 10 molpercent), L3 (0.05 mmol, 26 molpercent), Mn (0.52 mmol, 2.60 equiv) and LiCl (0.80 mmol, 4 equiv). The Schlenk tube was evacuated and backfilled under CO2 flow (this procedure was repeated three times). Anhydrous DMA (0.50 mL) and the corresponding cyclopropyl bromide 1 (0.20 mmol, 1 equiv) were then added under CO2 flow. The Schlenk tube was next closed at atmospheric pressure of CO2 (1 atm) and the mixture was stirred for 48 h. The mixture was then carefully quenched with 2M HCl to hydrolyze the resulting carboxylate, and extracted several times with EtOAc and CH2Cl2. The combined organic layers were dried over MgSO4 and concentrated under reduced pressure. The products were purified by flash chromatography (hexanes?EtOAc).
  • 10
  • [ 23687-26-5 ]
  • [ 939-90-2 ]
  • N-(isoquinolin-6-yl)-2-phenylcyclopropane-1-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃;Inert atmosphere; To 2-phenylcyclopropane-1-carboxylic acid in DMF was added EDC, DMAP and 6- aminoisoquinoline and the solution was stirred overnight at room temperature under N2. The mixture was poured into water and EtOAc and extracted, dried (Na2S04) filtered and evaporated. Column chromatography 0-10percent MeOH-CH2CI2 gave pure N-(isoquinolin-6-yl)-2- phenylcyclopropane-1-carboxamide (E261).
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