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CAS 1623416-31-8 1H-Benzotriazole-7-carboxylic acid, 1-methyl-5-(2′-methyl[1,1′-biphenyl]-4-yl)- molecular structure lightbox
CAS RN: 1623416-31-8

1H-Benzotriazole-7-carboxylic acid, 1-methyl-5-(2′-methyl[1,1′-biphenyl]-4-yl)-

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  • Product code: starshine_CAS1623416-31-8
  • Purity/Analytical Methods: >99.0%
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1623416-31-8 / 3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid

Standard CAS: 1623416-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1623416-31-8
Multi CAS
No
Molecular Formula
C21H17N3O2
Molecular Weight
343.400000
Exact Mass
343.132077
SMILES
CC1=CC=CC=C1C2=CC=C(C=C2)C3=CC(=C4C(=C3)N=NN4C)C(=O)O
InChI
InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)
InChIKey
GSBZRCGZLMBSNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
21
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
101.08
TPSA
68.01

LogP / Solubility

WLOGP
4.31
MLOGP
3.81
XLogP3
4.3
Consensus LogP
4.14
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.83
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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