CAS RN: 31835-63-9
4-Cyano-4′-nitrodiphenyl
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.20260328 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTC1301
- Purity/Analytical Methods: >98.0%(GC)
31835-63-9 / 4-(4-nitrophenyl)benzonitrile
Basic Information
CAS
31835-63-9
Multi CAS
No
Molecular Formula
C13H8N2O2
Molecular Weight
224.210000
Exact Mass
224.058578
InChI
InChI=1S/C13H8N2O2/c14-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)15(16)17/h1-8H
InChIKey
QHWXJDVNOZETQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
63.25
TPSA
66.93
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
3.5
Consensus LogP
3.13
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-1.86
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
