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Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate
TL;DR: Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate (CAS 69662-71-1) is a chemical compound with molecular formula C14H17Cl2NO4 and molecular weight 333.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate
Also Known As: 1-Pentanone,3-hydroxy-2-methyl-1-phenyl, dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate, 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate, 1,3-Benzenedicarboxylicacid, 5-[bis(2-chloroethyl)amino]-, 1,3-dimethyl ester
| Molecular Formula | C14H17Cl2NO4 |
|---|---|
| Molecular Weight | 333.05 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 55.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 333.05347 |
| Heavy Atoms | 21 |
| Complexity | 324.0 |
Chemical Identifiers
| CAS Number | 69662-71-1 |
|---|---|
| SMILES | COC(=O)C1=CC(=CC(=C1)N(CCCl)CCCl)C(=O)OC |
| InChIKey | VTOGIKKOZHZZJA-UHFFFAOYSA-N |
Product Overview
Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate (CAS 69662-71-1), with molecular formula C14H17Cl2NO4 and molecular weight 333.05 g/mol. IUPAC: dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate.
Chemical Property Profile of Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate
Property Insights of Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate. With a topological polar surface area (TPSA) of 55.8 Ų, Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate has 0 hydrogen bond donor(s) and 5 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 Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate?
The CAS number of Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate is 69662-71-1.
What is the molecular formula of Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate?
The molecular formula of Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate is C14H17Cl2NO4.
What is the molecular weight of Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate?
The molecular weight of Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate is 333.05 g/mol.
Where can I buy Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate?
You can request a quote for Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate?
Yes, KEHONG BIO provides custom synthesis services for Dimethyl 5-[bis(2-chloroethyl)amino]benzene-1,3-dicarboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.