5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole
TL;DR: 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole (CAS 380657-27-2) is a chemical compound with molecular formula C13H9N5O5 and molecular weight 315.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(4-methyl-3-nitrophenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
Also Known As: 5-nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole, AE-848/32738064, N-(4-methyl-3-nitrophenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine, (4-methyl-3-nitrophenyl)(5-nitrobenzo[2,3-c]1,2,5-oxadiazol-4-yl)amine
| Molecular Formula | C13H9N5O5 |
|---|---|
| Molecular Weight | 315.06 g/mol |
| LogP | 3.09122 |
| Topological Polar Surface Area | 137.23 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 4 |
| Exact Mass | 315.06036 |
| Heavy Atoms | 23 |
| Complexity | 935.64996 |
Chemical Identifiers
| CAS Number | 380657-27-2 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)NC2=C(C=CC3=NON=C32)[N+](=O)[O-])[N+](=O)[O-] |
Product Overview
5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole (CAS 380657-27-2), with molecular formula C13H9N5O5 and molecular weight 315.06 g/mol. IUPAC: N-(4-methyl-3-nitrophenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine.
Chemical Property Profile of 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole
Property Insights of 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole
The XLogP value of 3.09122 indicates that 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 137.23 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole. Following Lipinski's Rule of Five, 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole?
The CAS number of 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole is 380657-27-2.
What is the molecular formula of 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole?
The molecular formula of 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole is C13H9N5O5.
What is the molecular weight of 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole?
The molecular weight of 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole is 315.06 g/mol.
Where can I buy 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole?
You can request a quote for 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole?
Yes, KEHONG BIO provides custom synthesis services for 5-Nitro-4-{3-nitro-4-methylanilino}-2,1,3-benzoxadiazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.