CAS RN: 731742-58-8
2-Mercapto-1H-benzoimidazole-4-carboxylic acid
- Product code: SSC-182625
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
731742-58-8 / 2-sulfanylidene-1,3-dihydrobenzimidazole-4-carboxylic acid
Basic Information
CAS
731742-58-8
Multi CAS
Yes
Molecular Formula
C8H6N2O2S
Molecular Weight
194.210000
Exact Mass
194.014999
InChI
InChI=1S/C8H6N2O2S/c11-7(12)4-2-1-3-5-6(4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
InChIKey
OMHCHRXJJPSEBZ-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
3
Molar refractivity
50.44
TPSA
68.88
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
0.7
Consensus LogP
1.44
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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