![CAS 168618-65-3 METHYL 2′-CYANO[1,1′-BIPHENYL]-3-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1315143.gif)
CAS RN: 168618-65-3
METHYL 2′-CYANO[1,1′-BIPHENYL]-3-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS168618-65-3
- Purity/Analytical Methods: >99.0%
168618-65-3 / methyl 3-(2-cyanophenyl)benzoate
Basic Information
CAS
168618-65-3
Multi CAS
No
Molecular Formula
C15H11NO2
Molecular Weight
237.250000
Exact Mass
237.078979
SMILES
COC(=O)C1=CC=CC(=C1)C2=CC=CC=C2C#N
InChI
InChI=1S/C15H11NO2/c1-18-15(17)12-7-4-6-11(9-12)14-8-3-2-5-13(14)10-16/h2-9H,1H3
InChIKey
YDXNZJLIYUWQBJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
67.93
TPSA
50.09
LogP / Solubility
WLOGP
3.01
MLOGP
2.65
XLogP3
3.1
Consensus LogP
2.92
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
Methyl 3-(1H-pyrazol-3-yl)benzoate
- CAS RN: 168619-00-9
- Product Code: starshine_CAS168619-00-9
- Purity/Analytical method: >99.0%
-
2′-CHLORO-BIPHENYL-3-CARBOXYLIC ACID
- CAS RN: 168619-03-2
- Product Code: starshine_CAS168619-03-2
- Purity/Analytical method: >99.0%
-
3′-FLUORO-BIPHENYL-3-CARBOXYLIC ACID
- CAS RN: 168619-04-3
- Product Code: starshine_CAS168619-04-3
- Purity/Analytical method: >99.0%
-
-
-
