4,4'-Dinitrocarbanilide
TL;DR: 4,4'-Dinitrocarbanilide (CAS 587-90-6) is a chemical compound with molecular formula C13H10N4O5 and molecular weight 302.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-bis(4-nitrophenyl)urea
Also Known As: 1,3-Bis(4-nitrophenyl)urea, 4,4'-Dinitrocarbanilide, 4,4'-Dinitrodiphenylurea, Nicarbazin, Urea, N,N'-bis(4-nitrophenyl)-
| Molecular Formula | C13H10N4O5 |
|---|---|
| Molecular Weight | 302.07 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 133.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 302.06512 |
| Heavy Atoms | 22 |
| Complexity | 379.0 |
Chemical Identifiers
| CAS Number | 587-90-6 |
|---|---|
| SMILES | C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-] |
| InChIKey | JEZZOKXIXNSKQD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 11 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,4'-Dinitrocarbanilide (CAS 587-90-6), with molecular formula C13H10N4O5 and molecular weight 302.07 g/mol. IUPAC: 1,3-bis(4-nitrophenyl)urea.
Chemical Property Profile of 4,4'-Dinitrocarbanilide
Property Insights of 4,4'-Dinitrocarbanilide
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,4'-Dinitrocarbanilide. The TPSA of 133.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4,4'-Dinitrocarbanilide. Following Lipinski's Rule of Five, 4,4'-Dinitrocarbanilide has 2 hydrogen bond donor(s) and 5 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 4,4'-Dinitrocarbanilide?
The CAS number of 4,4'-Dinitrocarbanilide is 587-90-6.
What is the molecular formula of 4,4'-Dinitrocarbanilide?
The molecular formula of 4,4'-Dinitrocarbanilide is C13H10N4O5.
What is the molecular weight of 4,4'-Dinitrocarbanilide?
The molecular weight of 4,4'-Dinitrocarbanilide is 302.07 g/mol.
Where can I buy 4,4'-Dinitrocarbanilide?
You can request a quote for 4,4'-Dinitrocarbanilide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,4'-Dinitrocarbanilide?
Yes, KEHONG BIO provides custom synthesis services for 4,4'-Dinitrocarbanilide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.