CAS RN: 849776-47-2
1H-BENZIMIDAZOLE-2-CARBOXYLIC ACID HYDRATE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260612 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS849776-47-2
- Purity/Analytical Methods: >99.0%
849776-47-2 / 1H-benzimidazole-2-carboxylic acid;hydrate
Basic Information
CAS
849776-47-2
Multi CAS
Yes
Molecular Formula
C8H8N2O3
Molecular Weight
180.160000
Exact Mass
180.053492
InChI
InChI=1S/C8H6N2O2.H2O/c11-8(12)7-9-5-3-1-2-4-6(5)10-7;/h1-4H,(H,9,10)(H,11,12);1H2
InChIKey
YQHUUYLPOCNBKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.67
TPSA
97.48
LogP / Solubility
WLOGP
0.44
MLOGP
0.38
XLogP3
0.44
Consensus LogP
0.42
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
Class (SILICOS-IT)
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)
-3.51
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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