2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine
TL;DR: 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine (CAS 54940-95-3) is a chemical compound with molecular formula C14H19Cl2N3O4 and molecular weight 363.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]propanoic acid
Also Known As: Nitrocaphane, Nitrocaphane/3, NITROCAPHANE [WHO-DD], 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine, 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]propanoic acid
| Molecular Formula | C14H19Cl2N3O4 |
|---|---|
| Molecular Weight | 363.08 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 112.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 9 |
| Exact Mass | 363.07526 |
| Heavy Atoms | 23 |
| Complexity | 389.0 |
Chemical Identifiers
| CAS Number | 54940-95-3 |
|---|---|
| SMILES | C1=CC(=C(C=C1[N+](=O)[O-])CC(C(=O)O)N)CN(CCCl)CCCl |
| InChIKey | VEBTZMUIBMIPCD-UHFFFAOYSA-N |
Product Overview
2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine (CAS 54940-95-3), with molecular formula C14H19Cl2N3O4 and molecular weight 363.08 g/mol. IUPAC: 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]propanoic acid.
Chemical Property Profile of 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine
Property Insights of 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine
The XLogP value of -0.6 indicates that 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 112.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine. Following Lipinski's Rule of Five, 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine has 2 hydrogen bond donor(s) and 6 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 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine?
The CAS number of 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine is 54940-95-3.
What is the molecular formula of 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine?
The molecular formula of 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine is C14H19Cl2N3O4.
What is the molecular weight of 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine?
The molecular weight of 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine is 363.08 g/mol.
Where can I buy 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine?
You can request a quote for 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine?
Yes, KEHONG BIO provides custom synthesis services for 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.