![CAS 2413962-77-1 Benzoic acid, 4,4′-[2,2′-bi-1H-imidazole]-1,1′-diylbis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2413962-77-1.gif)
CAS RN: 2413962-77-1
Benzoic acid, 4,4′-[2,2′-bi-1H-imidazole]-1,1′-diylbis-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250417 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2413962-77-1
- Purity/Analytical Methods: >99.0%
2413962-77-1 / 4-[2-[1-(4-carboxyphenyl)imidazol-2-yl]imidazol-1-yl]benzoic acid
Basic Information
CAS
2413962-77-1
Multi CAS
No
Molecular Formula
C20H14N4O4
Molecular Weight
374.300000
Exact Mass
374.101505
SMILES
C1=CC(=CC=C1C(=O)O)N2C=CN=C2C3=NC=CN3C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C20H14N4O4/c25-19(26)13-1-5-15(6-2-13)23-11-9-21-17(23)18-22-10-12-24(18)16-7-3-14(4-8-16)20(27)28/h1-12H,(H,25,26)(H,27,28)
InChIKey
UOBGEPYGBOZPFJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
22
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
100.04
TPSA
110.24
LogP / Solubility
WLOGP
3.12
MLOGP
2.77
XLogP3
2.2
Consensus LogP
2.7
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-2.79
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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