3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride
TL;DR: 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride (CAS 2185-98-0) is a chemical compound with molecular formula C14H22Cl4N2O2 and molecular weight 390.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(2-azaniumyl-2-carboxyethyl)phenyl]methyl-bis(2-chloroethyl)azanium dichloride
Also Known As: Ocaphane, Ocaphane Hydrochloride, AT 581, [2-(2-azaniumyl-2-carboxyethyl)phenyl]methyl-bis(2-chloroethyl)azanium;dichloride, o-Bis(2-chloroethyl)aminomethylphenylalanine hydrochloride
| Molecular Formula | C14H22Cl4N2O2 |
|---|---|
| Molecular Weight | 390.04 g/mol |
| LogP | -6.21 |
| Topological Polar Surface Area | 69.4 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 392.0406 |
| Heavy Atoms | 22 |
| Complexity | 286.0 |
Chemical Identifiers
| CAS Number | 2185-98-0 |
|---|---|
| SMILES | C1=CC=C(C(=C1)CC(C(=O)O)[NH3+])C[NH+](CCCl)CCCl.[Cl-].[Cl-] |
| InChIKey | IPIMPKPAJIIOMJ-UHFFFAOYSA-N |
Product Overview
3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride (CAS 2185-98-0), with molecular formula C14H22Cl4N2O2 and molecular weight 390.04 g/mol. IUPAC: [2-(2-azaniumyl-2-carboxyethyl)phenyl]methyl-bis(2-chloroethyl)azanium dichloride.
Chemical Property Profile of 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride
Property Insights of 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride
The XLogP value of -6.21 indicates that 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 69.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride. Following Lipinski's Rule of Five, 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride has 3 hydrogen bond donor(s) and 4 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 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride?
The CAS number of 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride is 2185-98-0.
What is the molecular formula of 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride?
The molecular formula of 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride is C14H22Cl4N2O2.
What is the molecular weight of 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride?
The molecular weight of 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride is 390.04 g/mol.
Where can I buy 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride?
You can request a quote for 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride?
Yes, KEHONG BIO provides custom synthesis services for 3-(o-((Bis(2-chloroethyl)amino)methyl)phenyl)alanine dihydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.