CAS RN: 23996-12-5
1-(2-Cyanoethyl)-2-phenylimidazole
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-116995
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
23996-12-5 / 3-(2-phenylimidazol-1-yl)propanenitrile
Basic Information
CAS
23996-12-5
Multi CAS
No
Molecular Formula
C12H11N3
Molecular Weight
197.240000
Exact Mass
197.095297
SMILES
C1=CC=C(C=C1)C2=NC=CN2CCC#N
InChI
InChI=1S/C12H11N3/c13-7-4-9-15-10-8-14-12(15)11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,9H2
InChIKey
BVYPJEBKDLFIDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
57.89
TPSA
41.61
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
1.3
Consensus LogP
1.98
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
