![CAS 1640981-19-6 1-benzyl-4-hydroxy-2-methyl-1H-benzo[d]imidazole-6-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1640981-19-6.gif)
CAS RN: 1640981-19-6
1-benzyl-4-hydroxy-2-methyl-1H-benzo[d]imidazole-6-carboxylic acid
- Product code: SSC-071620
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1640981-19-6 / 3-benzyl-7-hydroxy-2-methylbenzimidazole-5-carboxylic acid
Basic Information
CAS
1640981-19-6
Multi CAS
No
Molecular Formula
C16H14N2O3
Molecular Weight
282.290000
Exact Mass
282.100442
SMILES
CC1=NC2=C(N1CC3=CC=CC=C3)C=C(C=C2O)C(=O)O
InChI
InChI=1S/C16H14N2O3/c1-10-17-15-13(7-12(16(20)21)8-14(15)19)18(10)9-11-5-3-2-4-6-11/h2-8,19H,9H2,1H3,(H,20,21)
InChIKey
LRVLIEIZJOKBQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
78.64
TPSA
75.35
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2.6
Consensus LogP
2.62
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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