3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid
TL;DR: 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid (CAS 5977-35-5) 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.
3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid
Also Known As: Alkyrom, Iob 82, IOB82, 3-[Bis(2-chloroethyl)amino]-4-methylbenzoic acid, 3-Bis(2-chloroethyl)amino-p-toluic acid
| Molecular Formula | C12H15Cl2NO2 |
|---|---|
| Molecular Weight | 275.05 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 40.5 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 275.04797 |
| Heavy Atoms | 17 |
| Complexity | 245.0 |
Chemical Identifiers
| CAS Number | 5977-35-5 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)O)N(CCCl)CCCl |
| InChIKey | DKROWFJGHDLNFQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid (CAS 5977-35-5), with molecular formula C12H15Cl2NO2 and molecular weight 275.05 g/mol. IUPAC: 3-[bis(2-chloroethyl)amino]-4-methylbenzoic acid.
Chemical Property Profile of 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid
Property Insights of 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid
The XLogP value of 3.1 indicates that 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.5 Ų, 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic 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 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid?
The CAS number of 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid is 5977-35-5.
What is the molecular formula of 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid?
The molecular formula of 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid is C12H15Cl2NO2.
What is the molecular weight of 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid?
The molecular weight of 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid is 275.05 g/mol.
Where can I buy 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid?
You can request a quote for 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-(Bis(2-chloroethyl)amino)-4-methylbenzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.