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CAS 2097938-53-7 [1,1′-Biphenyl]-3,3′-dicarboxylic acid, 5,5′-di-1H-1,2,4-triazol-1-yl- molecular structure lightbox
CAS RN: 2097938-53-7

[1,1′-Biphenyl]-3,3′-dicarboxylic acid, 5,5′-di-1H-1,2,4-triazol-1-yl-

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3 package records0 with current stock1 grade group
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Batchno.20260315 100mg Out of stock Inquiry
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  • Product code: starshine_CAS2097938-53-7
  • Purity/Analytical Methods: >99.0%
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2097938-53-7 / 3-[3-carboxy-5-(1,2,4-triazol-1-yl)phenyl]-5-(1,2,4-triazol-1-yl)benzoic acid

Standard CAS: 2097938-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2097938-53-7
Multi CAS
No
Molecular Formula
C18H12N6O4
Molecular Weight
376.300000
Exact Mass
376.092003
SMILES
C1=C(C=C(C=C1C(=O)O)N2C=NC=N2)C3=CC(=CC(=C3)N4C=NC=N4)C(=O)O
InChI
InChI=1S/C18H12N6O4/c25-17(26)13-1-11(3-15(5-13)23-9-19-7-21-23)12-2-14(18(27)28)6-16(4-12)24-10-20-8-22-24/h1-10H,(H,25,26)(H,27,28)
InChIKey
GJXSPTOJPFIENF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
22
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
2
Molar refractivity
95.63
TPSA
136.02

LogP / Solubility

WLOGP
1.91
MLOGP
1.7
XLogP3
2.1
Consensus LogP
1.9
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66

Drug-likeness / Medicinal Chemistry

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

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