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CAS 158040-76-7 2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 158040-76-7

2-(2-HYDROXY-PHENYL)-3H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260615 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS158040-76-7
  • Purity/Analytical Methods: >99.0%
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158040-76-7 / 2-(2-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid

Standard CAS: 158040-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158040-76-7
Multi CAS
No
Molecular Formula
C14H10N2O3
Molecular Weight
254.240000
Exact Mass
254.069142
SMILES
C1=CC=C(C(=C1)C2=NC3=C(N2)C=C(C=C3)C(=O)O)O
InChI
InChI=1S/C14H10N2O3/c17-12-4-2-1-3-9(12)13-15-10-6-5-8(14(18)19)7-11(10)16-13/h1-7,17H,(H,15,16)(H,18,19)
InChIKey
AJQMSSZACZXILU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
70.15
TPSA
86.21

LogP / Solubility

WLOGP
2.63
MLOGP
2.32
XLogP3
2.3
Consensus LogP
2.42
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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