![Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate structure](/static/products/7706/77063-12-8.webp)
Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
TL;DR: Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CAS 77063-12-8) is a chemical compound with molecular formula C22H35Cl2NO2 and molecular weight 415.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Also Known As: Chlorambucil octyl ester, octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate, OCTYL 4-{4-[BIS(2-CHLOROETHYL)AMINO]PHENYL}BUTANOATE, 4-[4-[Bis(2-chloroethyl)amino]phenyl]butyric acid octyl ester
| Molecular Formula | C22H35Cl2NO2 |
|---|---|
| Molecular Weight | 415.20 g/mol |
| LogP | 5.4 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 17 |
| Exact Mass | 415.2045 |
| Heavy Atoms | 27 |
| Complexity | 354.0 |
Chemical Identifiers
| CAS Number | 77063-12-8 |
|---|---|
| SMILES | CCCCCCCCOC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl |
| InChIKey | SLDFPRRZACGVSW-UHFFFAOYSA-N |
Product Overview
Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CAS 77063-12-8), with molecular formula C22H35Cl2NO2 and molecular weight 415.20 g/mol. IUPAC: octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
Chemical Property Profile of Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Property Insights of Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
The XLogP value of 5.4 indicates that Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.5 Ų, Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The CAS number of Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is 77063-12-8.
What is the molecular formula of Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The molecular formula of Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is C22H35Cl2NO2.
What is the molecular weight of Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The molecular weight of Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is 415.20 g/mol.
Where can I buy Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
You can request a quote for Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
Yes, KEHONG BIO provides custom synthesis services for Octyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.