4,5-Diamino-1,2-benzenedicarbonitrile
TL;DR: 4,5-Diamino-1,2-benzenedicarbonitrile (CAS 129368-69-0) is a chemical compound with molecular formula C8H6N4 and molecular weight 158.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4,5-diaminobenzene-1,2-dicarbonitrile
Also Known As: 4,5-Diaminophthalonitrile, 4,5-diaminobenzene-1,2-dicarbonitrile, Betrixaban, 1,2-Benzenedicarbonitrile, 4,5-diamino-, 4,5-diamino-1,2-Benzenedicarbonitrile
| Molecular Formula | C8H6N4 |
|---|---|
| Molecular Weight | 158.06 g/mol |
| LogP | 0.0 |
| Topological Polar Surface Area | 99.6 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 0 |
| Exact Mass | 158.05925 |
| Heavy Atoms | 12 |
| Complexity | 227.0 |
Chemical Identifiers
| CAS Number | 129368-69-0 |
|---|---|
| SMILES | C1=C(C(=CC(=C1N)N)C#N)C#N |
| InChIKey | PCKAZQYWUDIFQM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4,5-Diamino-1,2-benzenedicarbonitrile (CAS 129368-69-0), with molecular formula C8H6N4 and molecular weight 158.06 g/mol. IUPAC: 4,5-diaminobenzene-1,2-dicarbonitrile.
Chemical Property Profile of 4,5-Diamino-1,2-benzenedicarbonitrile
Property Insights of 4,5-Diamino-1,2-benzenedicarbonitrile
The XLogP value of 0.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4,5-Diamino-1,2-benzenedicarbonitrile. The TPSA of 99.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4,5-Diamino-1,2-benzenedicarbonitrile. Following Lipinski's Rule of Five, 4,5-Diamino-1,2-benzenedicarbonitrile has 2 hydrogen bond donor(s) and 4 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 4,5-Diamino-1,2-benzenedicarbonitrile?
The CAS number of 4,5-Diamino-1,2-benzenedicarbonitrile is 129368-69-0.
What is the molecular formula of 4,5-Diamino-1,2-benzenedicarbonitrile?
The molecular formula of 4,5-Diamino-1,2-benzenedicarbonitrile is C8H6N4.
What is the molecular weight of 4,5-Diamino-1,2-benzenedicarbonitrile?
The molecular weight of 4,5-Diamino-1,2-benzenedicarbonitrile is 158.06 g/mol.
Where can I buy 4,5-Diamino-1,2-benzenedicarbonitrile?
You can request a quote for 4,5-Diamino-1,2-benzenedicarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4,5-Diamino-1,2-benzenedicarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 4,5-Diamino-1,2-benzenedicarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.