![CAS 89900-98-1 METHYL 2′-CYANO[1,1′-BIPHENYL]-4-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2346111.gif)
CAS RN: 89900-98-1
METHYL 2′-CYANO[1,1′-BIPHENYL]-4-CARBOXYLATE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS89900-98-1
- Purity/Analytical Methods: >99.0%
89900-98-1 / methyl 4-(2-cyanophenyl)benzoate
Basic Information
CAS
89900-98-1
Multi CAS
Yes
Molecular Formula
C15H11NO2
Molecular Weight
237.250000
Exact Mass
237.078979
InChI
InChI=1S/C15H11NO2/c1-18-15(17)12-8-6-11(7-9-12)14-5-3-2-4-13(14)10-16/h2-9H,1H3
InChIKey
ZSTFCQLEIZCGLE-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
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![CAS 89901-02-0 METHYL 4′-CHLORO[1,1′-BIPHENYL]-4-CARBOXYLATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/89901-02-0.gif)
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