o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester
TL;DR: o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester (CAS 18583-82-9) 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 2-[bis(2-chloroethyl)amino]-6-methylbenzoate
Also Known As: o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester, methyl 2-[bis(2-chloroethyl)amino]-6-methylbenzoate, 6-(Bis(2-chloroethyl)amino)-o-toluic acid methyl ester, Benzoic acid, 6-(bis(2-chloroethyl)amino)-2-methyl-, methyl ester, 6-[Bis(2-chloroethyl)amino]-o-toluic acid 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 | 18583-82-9 |
|---|---|
| SMILES | CC1=C(C(=CC=C1)N(CCCl)CCCl)C(=O)OC |
| InChIKey | JYOLRWHQHHSQGQ-UHFFFAOYSA-N |
Product Overview
o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester (CAS 18583-82-9), with molecular formula C13H17Cl2NO2 and molecular weight 289.06 g/mol. IUPAC: methyl 2-[bis(2-chloroethyl)amino]-6-methylbenzoate.
Chemical Property Profile of o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester
Property Insights of o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester
The XLogP value of 3.4 indicates that o-Toluic acid, 6-(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, o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, o-Toluic acid, 6-(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 o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester?
The CAS number of o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester is 18583-82-9.
What is the molecular formula of o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester?
The molecular formula of o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester is C13H17Cl2NO2.
What is the molecular weight of o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester?
The molecular weight of o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester is 289.06 g/mol.
Where can I buy o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester?
You can request a quote for o-Toluic acid, 6-(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 o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester?
Yes, KEHONG BIO provides custom synthesis services for o-Toluic acid, 6-(bis(2-chloroethyl)amino)-, methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.