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: ≥97%
- 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 | ≥97% | 0 Out of Stock | Beijing | Inquiry |
2963-77-1 / 4-(1H-benzimidazol-2-yl)aniline
Basic Information
CAS
2963-77-1
Multi CAS
No
Molecular Formula
C13H11N3
Molecular Weight
209.250000
Exact Mass
209.095297
InChI
InChI=1S/C13H11N3/c14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13/h1-8H,14H2,(H,15,16)
InChIKey
VQFBXSRZSUJGOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
65.94
TPSA
54.7
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.6
Consensus LogP
2.63
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly 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
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
