CAS RN: 1643586-52-0
5-(1H-imidazol-1-yl)-1,3-Benzenedicarboxylic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINH887302
1643586-52-0 / 5-imidazol-1-ylbenzene-1,3-dicarboxylic acid
Basic Information
CAS
1643586-52-0
Multi CAS
No
Molecular Formula
C11H8N2O4
Molecular Weight
232.190000
Exact Mass
232.048407
SMILES
C1=CN(C=N1)C2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C11H8N2O4/c14-10(15)7-3-8(11(16)17)5-9(4-7)13-2-1-12-6-13/h1-6H,(H,14,15)(H,16,17)
InChIKey
ADZVGTMYBJBONV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.48
TPSA
92.42
LogP / Solubility
WLOGP
1.27
MLOGP
1.12
XLogP3
0.7
Consensus LogP
1.03
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 175712-02-4 [(3S,5R)-5-(2,4-difluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)tetra hydrofuran-3-yl]methyl 4-chlorobenzenesulfonate molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/175712-02-4.png)
