p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester
TL;DR: p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester (CAS 18583-88-5) is a chemical compound with molecular formula C13H17Cl2NO2 and molecular weight 289.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate
Also Known As: Benzoic acid, methyl ester, p-Toluic acid, methyl ester, methyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate, Benzoic acid, 3-(bis(2-chloroethyl)amino)-4-methyl-, methyl ester, p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester
| Molecular Formula | C13H17Cl2NO2 |
|---|---|
| Molecular Weight | 289.06 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 289.06363 |
| Heavy Atoms | 18 |
| Complexity | 257.0 |
Chemical Identifiers
| CAS Number | 18583-88-5 |
|---|---|
| SMILES | CC1=C(C=C(C=C1)C(=O)OC)N(CCCl)CCCl |
| InChIKey | RMYQWYZCXZASAT-UHFFFAOYSA-N |
Product Overview
p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester (CAS 18583-88-5), with molecular formula C13H17Cl2NO2 and molecular weight 289.06 g/mol. IUPAC: methyl 3-[bis(2-chloroethyl)amino]-4-methylbenzoate.
Chemical Property Profile of p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester
Property Insights of p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester
The XLogP value of 3.4 indicates that p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.5 Ų, p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester has 0 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 p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester?
The CAS number of p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester is 18583-88-5.
What is the molecular formula of p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester?
The molecular formula of p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester is C13H17Cl2NO2.
What is the molecular weight of p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester?
The molecular weight of p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester is 289.06 g/mol.
Where can I buy p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester?
You can request a quote for p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for p-Toluic acid, 3-(bis(2-chloroethyl)amino)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.