4-(Bis(2-chloroethyl)amino)benzeneacetic acid
TL;DR: 4-(Bis(2-chloroethyl)amino)benzeneacetic acid (CAS 10477-72-2) is a chemical compound with molecular formula C12H15Cl2NO2 and molecular weight 275.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid
Also Known As: Phenacid, Chlorphenacil, Chlorphenacyl, Phenylacetic acid mustard, Khlorfenatsil
| Molecular Formula | C12H15Cl2NO2 |
|---|---|
| Molecular Weight | 275.05 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 40.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 275.04797 |
| Heavy Atoms | 17 |
| Complexity | 225.0 |
Chemical Identifiers
| CAS Number | 10477-72-2 |
|---|---|
| SMILES | C1=CC(=CC=C1CC(=O)O)N(CCCl)CCCl |
| InChIKey | RQAFMLCWWGDNLI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
4-(Bis(2-chloroethyl)amino)benzeneacetic acid (CAS 10477-72-2), with molecular formula C12H15Cl2NO2 and molecular weight 275.05 g/mol. IUPAC: 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid.
Chemical Property Profile of 4-(Bis(2-chloroethyl)amino)benzeneacetic acid
Property Insights of 4-(Bis(2-chloroethyl)amino)benzeneacetic acid
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Bis(2-chloroethyl)amino)benzeneacetic acid. With a topological polar surface area (TPSA) of 40.5 Ų, 4-(Bis(2-chloroethyl)amino)benzeneacetic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Bis(2-chloroethyl)amino)benzeneacetic acid has 1 hydrogen bond donor(s) and 3 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-(Bis(2-chloroethyl)amino)benzeneacetic acid?
The CAS number of 4-(Bis(2-chloroethyl)amino)benzeneacetic acid is 10477-72-2.
What is the molecular formula of 4-(Bis(2-chloroethyl)amino)benzeneacetic acid?
The molecular formula of 4-(Bis(2-chloroethyl)amino)benzeneacetic acid is C12H15Cl2NO2.
What is the molecular weight of 4-(Bis(2-chloroethyl)amino)benzeneacetic acid?
The molecular weight of 4-(Bis(2-chloroethyl)amino)benzeneacetic acid is 275.05 g/mol.
Where can I buy 4-(Bis(2-chloroethyl)amino)benzeneacetic acid?
You can request a quote for 4-(Bis(2-chloroethyl)amino)benzeneacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(Bis(2-chloroethyl)amino)benzeneacetic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(Bis(2-chloroethyl)amino)benzeneacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.