苯丁酸氮芥叔丁酯
TL;DR: 苯丁酸氮芥叔丁酯 (CAS 119054-09-0) 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.
苯丁酸氮芥叔丁酯
tert-butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
Also Known As: Chlorambucil-tertiary butyl ester, Chlorambucil-t-butyl ester, chlorambucil tertiary butyl ester, 2-(1,3-Benzodioxol-5-yl)ethanethiol, tert-butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
| Molecular Formula | C18H27Cl2NO2 |
|---|---|
| Molecular Weight | 359.14 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 11 |
| Exact Mass | 359.14188 |
| Heavy Atoms | 23 |
| Complexity | 330.0 |
Chemical Identifiers
| CAS Number | 119054-09-0 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl |
| InChIKey | SZXDOYFHSIIZCF-UHFFFAOYSA-N |
Product Overview
苯丁酸氮芥叔丁酯 (CAS 119054-09-0), with molecular formula C18H27Cl2NO2 and molecular weight 359.14 g/mol. IUPAC: tert-butyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
Chemical Property Profile of 苯丁酸氮芥叔丁酯
Property Insights of 苯丁酸氮芥叔丁酯
The XLogP value of 3.0 indicates that 苯丁酸氮芥叔丁酯 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.5 Ų, 苯丁酸氮芥叔丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 苯丁酸氮芥叔丁酯 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 苯丁酸氮芥叔丁酯?
The CAS number of 苯丁酸氮芥叔丁酯 is 119054-09-0.
What is the molecular formula of 苯丁酸氮芥叔丁酯?
The molecular formula of 苯丁酸氮芥叔丁酯 is C18H27Cl2NO2.
What is the molecular weight of 苯丁酸氮芥叔丁酯?
The molecular weight of 苯丁酸氮芥叔丁酯 is 359.14 g/mol.
Where can I buy 苯丁酸氮芥叔丁酯?
You can request a quote for 苯丁酸氮芥叔丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 苯丁酸氮芥叔丁酯?
Yes, KEHONG BIO provides custom synthesis services for 苯丁酸氮芥叔丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.