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CAS 174422-17-4 2-(4-Methoxyphenyl)-1H-benzimidazole-5-carboxylic acid molecular structure lightbox
CAS RN: 174422-17-4

2-(4-Methoxyphenyl)-1H-benzimidazole-5-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260526 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS174422-17-4
  • Purity/Analytical Methods: >99.0%
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174422-17-4 / 2-(4-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid

Standard CAS: 174422-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174422-17-4
Multi CAS
No
Molecular Formula
C15H12N2O3
Molecular Weight
268.270000
Exact Mass
268.084792
SMILES
COC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C(=O)O
InChI
InChI=1S/C15H12N2O3/c1-20-11-5-2-9(3-6-11)14-16-12-7-4-10(15(18)19)8-13(12)17-14/h2-8H,1H3,(H,16,17)(H,18,19)
InChIKey
VQGVZGRTDWXQJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.04
TPSA
75.21

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
2.7
Consensus LogP
2.74
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly 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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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