N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea
TL;DR: N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea (CAS 58200-04-7) is a chemical compound with molecular formula C12H17Cl2N5O2 and molecular weight 333.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-[bis(2-chloroethyl)amino]-5-(carbamoylamino)phenyl]urea
Also Known As: N,N''-(5-(Bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea, 1,1'-{5-[bis(2-chloroethyl)amino]-1,3-phenylene}diurea, [3-[bis(2-chloroethyl)amino]-5-(carbamoylamino)phenyl]urea, N,N'-{5-[Bis(2-chloroethyl)amino]-1,3-phenylene}diurea, Urea,N''-[5-[bis(2-chloroethyl)amino]-1,3-phenylene]bis-
| Molecular Formula | C12H17Cl2N5O2 |
|---|---|
| Molecular Weight | 333.08 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 333.07593 |
| Heavy Atoms | 21 |
| Complexity | 329.0 |
Chemical Identifiers
| CAS Number | 58200-04-7 |
|---|---|
| SMILES | C1=C(C=C(C=C1NC(=O)N)N(CCCl)CCCl)NC(=O)N |
| InChIKey | FKEKQWMSUGGZTG-UHFFFAOYSA-N |
Product Overview
N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea (CAS 58200-04-7), with molecular formula C12H17Cl2N5O2 and molecular weight 333.08 g/mol. IUPAC: [3-[bis(2-chloroethyl)amino]-5-(carbamoylamino)phenyl]urea.
Chemical Property Profile of N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea
Property Insights of N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea. Following Lipinski's Rule of Five, N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea has 4 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 N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea?
The CAS number of N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea is 58200-04-7.
What is the molecular formula of N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea?
The molecular formula of N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea is C12H17Cl2N5O2.
What is the molecular weight of N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea?
The molecular weight of N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea is 333.08 g/mol.
Where can I buy N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea?
You can request a quote for N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea?
Yes, KEHONG BIO provides custom synthesis services for N,N''-(5-(bis(2-chloroethyl)amino)-1,3-phenylene)bis-urea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.