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Ethyl 4-[bis(2-chloroethyl)amino]benzoate
TL;DR: Ethyl 4-[bis(2-chloroethyl)amino]benzoate (CAS 6259-79-6) 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.
ethyl 4-[bis(2-chloroethyl)amino]benzoate
Also Known As: ethyl 4-[bis(2-chloroethyl)amino]benzoate, Benzoic acid, 4-[bis(2-chloroethyl)amino]-, ethyl ester
| Molecular Formula | C13H17Cl2NO2 |
|---|---|
| Molecular Weight | 289.06 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 8 |
| Exact Mass | 289.06363 |
| Heavy Atoms | 18 |
| Complexity | 237.0 |
Chemical Identifiers
| CAS Number | 6259-79-6 |
|---|---|
| SMILES | CCOC(=O)C1=CC=C(C=C1)N(CCCl)CCCl |
| InChIKey | CLYFTZQFYMKQBZ-UHFFFAOYSA-N |
Product Overview
Ethyl 4-[bis(2-chloroethyl)amino]benzoate (CAS 6259-79-6), with molecular formula C13H17Cl2NO2 and molecular weight 289.06 g/mol. IUPAC: ethyl 4-[bis(2-chloroethyl)amino]benzoate.
Chemical Property Profile of Ethyl 4-[bis(2-chloroethyl)amino]benzoate
Property Insights of Ethyl 4-[bis(2-chloroethyl)amino]benzoate
The XLogP value of 4.1 indicates that Ethyl 4-[bis(2-chloroethyl)amino]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.5 Ų, Ethyl 4-[bis(2-chloroethyl)amino]benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 4-[bis(2-chloroethyl)amino]benzoate 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 Ethyl 4-[bis(2-chloroethyl)amino]benzoate?
The CAS number of Ethyl 4-[bis(2-chloroethyl)amino]benzoate is 6259-79-6.
What is the molecular formula of Ethyl 4-[bis(2-chloroethyl)amino]benzoate?
The molecular formula of Ethyl 4-[bis(2-chloroethyl)amino]benzoate is C13H17Cl2NO2.
What is the molecular weight of Ethyl 4-[bis(2-chloroethyl)amino]benzoate?
The molecular weight of Ethyl 4-[bis(2-chloroethyl)amino]benzoate is 289.06 g/mol.
Where can I buy Ethyl 4-[bis(2-chloroethyl)amino]benzoate?
You can request a quote for Ethyl 4-[bis(2-chloroethyl)amino]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 4-[bis(2-chloroethyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 4-[bis(2-chloroethyl)amino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.