CAS RN: 79213-76-6
METHYL(5-MERCAPTO-1H-BENZIMIDAZOL-2-YL)CARBAMATE
- Product code: SSC-188443
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 | Beijing | Inquiry |
79213-76-6 / methyl N-(6-sulfanyl-1H-benzimidazol-2-yl)carbamate
Basic Information
CAS
79213-76-6
Multi CAS
Yes
Molecular Formula
C9H9N3O2S
Molecular Weight
223.250000
Exact Mass
223.041548
InChI
InChI=1S/C9H9N3O2S/c1-12(9(13)14)8-10-6-3-2-5(15)4-7(6)11-8/h2-4,15H,1H3,(H,10,11)(H,13,14)/p-1
InChIKey
CVHQDEPYQSPUCG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
59.37
TPSA
67.01
LogP / Solubility
WLOGP
2.03
MLOGP
1.79
XLogP3
1.6
Consensus LogP
1.81
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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