3-(3-Chloro-phenylamino)-propionitrile
TL;DR: 3-(3-Chloro-phenylamino)-propionitrile (CAS 5457-00-1) is a chemical compound with molecular formula C9H9ClN2 and molecular weight 180.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(3-chloroanilino)propanenitrile
Also Known As: 3-(3-chloro-phenylamino)-propionitrile, 3- propanenitrile, 3-(3-chloroanilino)propanenitrile, 3-(3-chlorophenylamino)propanenitrile, 3-((3-Chlorophenyl)amino)propanenitrile
| Molecular Formula | C9H9ClN2 |
|---|---|
| Molecular Weight | 180.05 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 35.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 180.04543 |
| Heavy Atoms | 12 |
| Complexity | 173.0 |
Chemical Identifiers
| CAS Number | 5457-00-1 |
|---|---|
| SMILES | C1=CC(=CC(=C1)Cl)NCCC#N |
| InChIKey | FHMOSLSCFOUAOT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(3-Chloro-phenylamino)-propionitrile (CAS 5457-00-1), with molecular formula C9H9ClN2 and molecular weight 180.05 g/mol. IUPAC: 3-(3-chloroanilino)propanenitrile.
Chemical Property Profile of 3-(3-Chloro-phenylamino)-propionitrile
Property Insights of 3-(3-Chloro-phenylamino)-propionitrile
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(3-Chloro-phenylamino)-propionitrile. With a topological polar surface area (TPSA) of 35.8 Ų, 3-(3-Chloro-phenylamino)-propionitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(3-Chloro-phenylamino)-propionitrile has 1 hydrogen bond donor(s) and 2 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 3-(3-Chloro-phenylamino)-propionitrile?
The CAS number of 3-(3-Chloro-phenylamino)-propionitrile is 5457-00-1.
What is the molecular formula of 3-(3-Chloro-phenylamino)-propionitrile?
The molecular formula of 3-(3-Chloro-phenylamino)-propionitrile is C9H9ClN2.
What is the molecular weight of 3-(3-Chloro-phenylamino)-propionitrile?
The molecular weight of 3-(3-Chloro-phenylamino)-propionitrile is 180.05 g/mol.
Where can I buy 3-(3-Chloro-phenylamino)-propionitrile?
You can request a quote for 3-(3-Chloro-phenylamino)-propionitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-Chloro-phenylamino)-propionitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-Chloro-phenylamino)-propionitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.