CAS RN: 1314701-10-4
2-(1-cyanocyclopropyl)benzoic acid
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1314701-10-4
- Purity/Analytical Methods: >99.0%
1314701-10-4 / 2-(1-cyanocyclopropyl)benzoic acid
Basic Information
CAS
1314701-10-4
Multi CAS
No
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
SMILES
C1CC1(C#N)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C11H9NO2/c12-7-11(5-6-11)9-4-2-1-3-8(9)10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
UHRBZFKYKDWNPY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.93
TPSA
61.09
LogP / Solubility
WLOGP
1.94
MLOGP
1.71
XLogP3
1.4
Consensus LogP
1.68
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble
ADME
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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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