Benzenebutanoic acid, butyl ester
TL;DR: Benzenebutanoic acid, butyl ester (CAS 77063-17-3) is a chemical compound with molecular formula C18H27Cl2NO2 and molecular weight 359.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Also Known As: Benzenebutanoic acid, butyl ester, butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate, Butyl 4-{4-[bis(2-chloroethyl)amino]phenyl}butanoate
| Molecular Formula | C18H27Cl2NO2 |
|---|---|
| Molecular Weight | 359.14 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 13 |
| Exact Mass | 359.14188 |
| Heavy Atoms | 23 |
| Complexity | 301.0 |
Chemical Identifiers
| CAS Number | 77063-17-3 |
|---|---|
| SMILES | CCCCOC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl |
| InChIKey | NDKJFNYAHPWZHB-UHFFFAOYSA-N |
Product Overview
Benzenebutanoic acid, butyl ester (CAS 77063-17-3), with molecular formula C18H27Cl2NO2 and molecular weight 359.14 g/mol. IUPAC: butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
Chemical Property Profile of Benzenebutanoic acid, butyl ester
Property Insights of Benzenebutanoic acid, butyl ester
The XLogP value of 3.3 indicates that Benzenebutanoic acid, butyl 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, Benzenebutanoic acid, butyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenebutanoic acid, butyl 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 Benzenebutanoic acid, butyl ester?
The CAS number of Benzenebutanoic acid, butyl ester is 77063-17-3.
What is the molecular formula of Benzenebutanoic acid, butyl ester?
The molecular formula of Benzenebutanoic acid, butyl ester is C18H27Cl2NO2.
What is the molecular weight of Benzenebutanoic acid, butyl ester?
The molecular weight of Benzenebutanoic acid, butyl ester is 359.14 g/mol.
Where can I buy Benzenebutanoic acid, butyl ester?
You can request a quote for Benzenebutanoic acid, butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenebutanoic acid, butyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenebutanoic acid, butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.