Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl-
TL;DR: Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- (CAS 18595-03-4) 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.
4-[bis(2-chloroethyl)amino]-2-methylbenzoic acid
Also Known As: 4-(Bis(2-chloroethyl)amino)-o-toluic acid, 4-[bis(2-chloroethyl)amino]-2-methylbenzoic acid, o-Toluic acid, 4-(bis(2-chloroethyl)amino)-, Acidul 4,N,N-di-(2-cloretil)amino-2-metilbenzoic, 4-[Bis(2-chloroethyl)amino]-o-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 | 18595-03-4 |
|---|---|
| SMILES | CC1=C(C=CC(=C1)N(CCCl)CCCl)C(=O)O |
| InChIKey | DMKXPQIHAAYYKG-UHFFFAOYSA-N |
Product Overview
Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- (CAS 18595-03-4), with molecular formula C12H15Cl2NO2 and molecular weight 275.05 g/mol. IUPAC: 4-[bis(2-chloroethyl)amino]-2-methylbenzoic acid.
Chemical Property Profile of Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl-
Property Insights of Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl-
The XLogP value of 3.1 indicates that Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 40.5 Ų, Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- 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 Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl-?
The CAS number of Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- is 18595-03-4.
What is the molecular formula of Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl-?
The molecular formula of Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- is C12H15Cl2NO2.
What is the molecular weight of Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl-?
The molecular weight of Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- is 275.05 g/mol.
Where can I buy Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl-?
You can request a quote for Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl-?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 4-(bis(2-chloroethyl)amino)-2-methyl- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.