CAS RN: 75898-34-9
4-Cyano-2′-nitrodiphenyl
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-185337
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: ＞95%
- 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 | ＞95% | 0 Out of Stock | Shenzhen | Inquiry |
75898-34-9 / 4-(2-nitrophenyl)benzonitrile
Basic Information
CAS
75898-34-9
Multi CAS
No
Molecular Formula
C13H8N2O2
Molecular Weight
224.210000
Exact Mass
224.058578
InChI
InChI=1S/C13H8N2O2/c14-9-10-5-7-11(8-6-10)12-3-1-2-4-13(12)15(16)17/h1-8H
InChIKey
LZUDBRIMDISCJM-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
3.4
Consensus LogP
3.1
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
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4-Cyano-4′-nitrodiphenyl
- CAS RN: 31835-63-9
- Product Code: ICTC1301
- Purity/Analytical method: >98.0%(GC)
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