![3-Buten-2-one,4-[bis(2-chloroethyl)amino] structure](/static/products/5413/54139-55-8.webp)
3-Buten-2-one,4-[bis(2-chloroethyl)amino]
TL;DR: 3-Buten-2-one,4-[bis(2-chloroethyl)amino] (CAS 54139-55-8) is a chemical compound with molecular formula C14H31Cl3NO3P and molecular weight 397.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N,N-bis(2-chloroethyl)-2-dibutoxyphosphorylethanamine;hydrochloride
Also Known As: 3-Buten-2-one,4-[bis(2-chloroethyl)amino], Dibutyl (2-(bis(2-chloroethyl)amino)ethyl)phosphonate hydrochloride, Phosphonic acid, (2-(bis(2-chloroethyl)amino)ethyl)-, dibutyl ester, hydrochloride, N,N-bis(2-chloroethyl)-2-dibutoxyphosphorylethanamine,hydroc, N,N-bis(2-chloroethyl)-2-dibutoxyphosphorylethanamine hydrochloride
| Molecular Formula | C14H31Cl3NO3P |
|---|---|
| Molecular Weight | 397.11 g/mol |
| LogP | 5.0143 |
| Topological Polar Surface Area | 38.8 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 15 |
| Exact Mass | 397.11072 |
| Heavy Atoms | 22 |
| Complexity | 263.0 |
Chemical Identifiers
| CAS Number | 54139-55-8 |
|---|---|
| SMILES | CCCCOP(=O)(CCN(CCCl)CCCl)OCCCC.Cl |
| InChIKey | NROXQSQSVFJYSU-UHFFFAOYSA-N |
Product Overview
3-Buten-2-one,4-[bis(2-chloroethyl)amino] (CAS 54139-55-8), with molecular formula C14H31Cl3NO3P and molecular weight 397.11 g/mol. IUPAC: N,N-bis(2-chloroethyl)-2-dibutoxyphosphorylethanamine;hydrochloride.
Chemical Property Profile of 3-Buten-2-one,4-[bis(2-chloroethyl)amino]
Property Insights of 3-Buten-2-one,4-[bis(2-chloroethyl)amino]
The XLogP value of 5.0143 indicates that 3-Buten-2-one,4-[bis(2-chloroethyl)amino] is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.8 Ų, 3-Buten-2-one,4-[bis(2-chloroethyl)amino] exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Buten-2-one,4-[bis(2-chloroethyl)amino] has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Buten-2-one,4-[bis(2-chloroethyl)amino]?
The CAS number of 3-Buten-2-one,4-[bis(2-chloroethyl)amino] is 54139-55-8.
What is the molecular formula of 3-Buten-2-one,4-[bis(2-chloroethyl)amino]?
The molecular formula of 3-Buten-2-one,4-[bis(2-chloroethyl)amino] is C14H31Cl3NO3P.
What is the molecular weight of 3-Buten-2-one,4-[bis(2-chloroethyl)amino]?
The molecular weight of 3-Buten-2-one,4-[bis(2-chloroethyl)amino] is 397.11 g/mol.
Where can I buy 3-Buten-2-one,4-[bis(2-chloroethyl)amino]?
You can request a quote for 3-Buten-2-one,4-[bis(2-chloroethyl)amino] directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Buten-2-one,4-[bis(2-chloroethyl)amino]?
Yes, KEHONG BIO provides custom synthesis services for 3-Buten-2-one,4-[bis(2-chloroethyl)amino] and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.