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CAS 912569-71-2 3-(1H-Imidazol-5-yl)benzoic acid molecular structure lightbox
CAS RN: 912569-71-2

3-(1H-Imidazol-5-yl)benzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS912569-71-2
  • Purity/Analytical Methods: >99.0%
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912569-71-2 / 3-(1H-imidazol-5-yl)benzoic acid

Standard CAS: 912569-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
912569-71-2
Multi CAS
No
Molecular Formula
C10H8N2O2
Molecular Weight
188.180000
Exact Mass
188.058578
InChI
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,(H,11,12)(H,13,14)
InChIKey
BHMXPHTWXBSXAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
50.98
TPSA
65.98

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.2
Consensus LogP
1.51
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61

Drug-likeness / Medicinal Chemistry

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

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