CAS RN: 52708-36-8
4-(1H-BENZIMIDAZOL-1-YL)ANILINE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251123 | 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS52708-36-8
- Purity/Analytical Methods: >99.0%
52708-36-8 / 4-(benzimidazol-1-yl)aniline
Basic Information
CAS
52708-36-8
Multi CAS
No
Molecular Formula
C13H11N3
Molecular Weight
209.250000
Exact Mass
209.095297
InChI
InChI=1S/C13H11N3/c14-10-5-7-11(8-6-10)16-9-15-12-3-1-2-4-13(12)16/h1-9H,14H2
InChIKey
DWYMPMWWYZEKLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.48
TPSA
43.84
LogP / Solubility
WLOGP
2.61
MLOGP
2.3
XLogP3
2.4
Consensus LogP
2.44
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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