RefChem:331654
TL;DR: RefChem:331654 (CAS 3131-18-8) is a chemical compound with molecular formula C14H19Cl2N3O3 and molecular weight 347.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl N-[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamate
Also Known As: Carbamic acid, (((p-(bis(2-chloroethyl)amino)phenyl)carbamoyl)methyl)-, methyl ester, (((p-(Bis(2-chloroethyl)amino)phenyl)carbamoyl)methyl)carbamic acid methyl ester, Methyl (2-{4-[bis(2-chloroethyl)amino]anilino}-2-oxoethyl)carbamate, methyl N-[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamate, Carbamic acid,[2-[[4-[bis(2-chloroethyl)amino]phenyl]amino]-2-oxoethyl]-, methyl ester (9CI)
| Molecular Formula | C14H19Cl2N3O3 |
|---|---|
| Molecular Weight | 347.08 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 70.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 9 |
| Exact Mass | 347.08035 |
| Heavy Atoms | 22 |
| Complexity | 344.0 |
Chemical Identifiers
| CAS Number | 3131-18-8 |
|---|---|
| SMILES | COC(=O)NCC(=O)NC1=CC=C(C=C1)N(CCCl)CCCl |
| InChIKey | RPAFZRCNUFPYCK-UHFFFAOYSA-N |
Product Overview
RefChem:331654 (CAS 3131-18-8), with molecular formula C14H19Cl2N3O3 and molecular weight 347.08 g/mol. IUPAC: methyl N-[2-[4-[bis(2-chloroethyl)amino]anilino]-2-oxoethyl]carbamate.
Chemical Property Profile of RefChem:331654
Property Insights of RefChem:331654
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:331654. The TPSA of 70.7 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:331654. Following Lipinski's Rule of Five, RefChem:331654 has 2 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 RefChem:331654?
The CAS number of RefChem:331654 is 3131-18-8.
What is the molecular formula of RefChem:331654?
The molecular formula of RefChem:331654 is C14H19Cl2N3O3.
What is the molecular weight of RefChem:331654?
The molecular weight of RefChem:331654 is 347.08 g/mol.
Where can I buy RefChem:331654?
You can request a quote for RefChem:331654 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:331654?
Yes, KEHONG BIO provides custom synthesis services for RefChem:331654 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.