CAS RN: 141990-91-2
N-(3-cyanophenyl)benzamide
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.20250423 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS141990-91-2
- Purity/Analytical Methods: >99.0%
141990-91-2 / N-(3-cyanophenyl)benzamide
Basic Information
CAS
141990-91-2
Multi CAS
No
Molecular Formula
C14H10N2O
Molecular Weight
222.240000
Exact Mass
222.079313
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C#N
InChI
InChI=1S/C14H10N2O/c15-10-11-5-4-8-13(9-11)16-14(17)12-6-2-1-3-7-12/h1-9H,(H,16,17)
InChIKey
UCPDMPHZMMJOJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
65.55
TPSA
52.89
LogP / Solubility
WLOGP
2.81
MLOGP
2.48
XLogP3
2.3
Consensus LogP
2.53
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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