![CAS 139481-28-0 BENZOIC ACID, 2-[[(2′-CYANO[1,1′-BIPHENYL]-4-YL)METHYL]AMINO]-3-NITRO-METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/139481-28-0.gif)
CAS RN: 139481-28-0
BENZOIC ACID, 2-[[(2′-CYANO[1,1′-BIPHENYL]-4-YL)METHYL]AMINO]-3-NITRO-METHYL ESTER
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.20251222 | 250mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: SSC-050103
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 | Shanghai | Inquiry |
139481-28-0 / methyl 2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-nitrobenzoate
Basic Information
CAS
139481-28-0
Multi CAS
No
Molecular Formula
C22H17N3O4
Molecular Weight
387.400000
Exact Mass
387.121906
SMILES
COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])NCC2=CC=C(C=C2)C3=CC=CC=C3C#N
InChI
InChI=1S/C22H17N3O4/c1-29-22(26)19-7-4-8-20(25(27)28)21(19)24-14-15-9-11-16(12-10-15)18-6-3-2-5-17(18)13-23/h2-12,24H,14H2,1H3
InChIKey
ZIRAEAZVSCADHC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
108.36
TPSA
105.26
LogP / Solubility
WLOGP
4.53
MLOGP
4.01
XLogP3
5
Consensus LogP
4.51
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 2 of 2 companies. For more detailed information, please visit ECHA C&L website.
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