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 | Hong Kong | Inquiry |
956-13-8 / 4-(1H-benzimidazol-2-ylsulfanyl)aniline
Basic Information
CAS
956-13-8
Multi CAS
No
Molecular Formula
C13H11N3S
Molecular Weight
241.310000
Exact Mass
241.067369
InChI
InChI=1S/C13H11N3S/c14-9-5-7-10(8-6-9)17-13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)
InChIKey
GHVGNUODYYVYNN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.07
TPSA
54.7
LogP / Solubility
WLOGP
3.3
MLOGP
2.91
XLogP3
3
Consensus LogP
3.07
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
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)
-1.85
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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