4-(Bis(2-chloroethyl)amino)benzoic acid
TL;DR: 4-(Bis(2-chloroethyl)amino)benzoic acid (CAS 1141-37-3) is a chemical compound with molecular formula C11H13Cl2NO2 and molecular weight 261.03235 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
4-[bis(2-chloroethyl)amino]benzoic acid
Also Known As: Benzoic acid nitrogen mustard, 4-(Bis(2-chloroethyl)amino)benzoic acid, 4-N-Bis(2-chloroethyl)aminobenzoic acid, 4-[Bis(2-chloroethyl)amino]benzoic acid, Benzoic acid, 4-(bis(2-chloroethyl)amino)-
Application Areas
Top 5 of 5 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C11H13Cl2NO2 |
| Molecular Weight | 261.03235 g/mol |
| XLogP | 2.4 |
| Topological Polar Surface Area (TPSA) | 40.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 261.03235 Da |
| Heavy Atoms | 16 |
| Complexity | 212.0 |
| SMILES | C1=CC(=CC=C1C(=O)O)N(CCCl)CCCl |
| InChIKey | PCLQMXVMRDPVKX-UHFFFAOYSA-N |
Chemical Property Profile of 4-(Bis(2-chloroethyl)amino)benzoic acid
Property Insights of 4-(Bis(2-chloroethyl)amino)benzoic acid
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(Bis(2-chloroethyl)amino)benzoic acid. With a topological polar surface area (TPSA) of 40.5 Ų, 4-(Bis(2-chloroethyl)amino)benzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(Bis(2-chloroethyl)amino)benzoic 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
What is the CAS number of 4-(Bis(2-chloroethyl)amino)benzoic acid?
The CAS number of 4-(Bis(2-chloroethyl)amino)benzoic acid is 1141-37-3.
What is the molecular formula of 4-(Bis(2-chloroethyl)amino)benzoic acid?
The molecular formula of 4-(Bis(2-chloroethyl)amino)benzoic acid is C11H13Cl2NO2.
What is the molecular weight of 4-(Bis(2-chloroethyl)amino)benzoic acid?
The molecular weight of 4-(Bis(2-chloroethyl)amino)benzoic acid is 261.03235 g/mol.
Where can I buy 4-(Bis(2-chloroethyl)amino)benzoic acid?
You can request a quote for 4-(Bis(2-chloroethyl)amino)benzoic acid directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 4-(Bis(2-chloroethyl)amino)benzoic acid?
Yes, CoreyChem provides custom synthesis services for 4-(Bis(2-chloroethyl)amino)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.