![N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea structure](/static/products/7711/77113-53-2.webp)
N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea
TL;DR: N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea (CAS 77113-53-2) is a chemical compound with molecular formula C11H12ClN3O4 and molecular weight 285.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(1,3-benzodioxol-5-ylmethyl)-1-(2-chloroethyl)-1-nitrosourea
Also Known As: 3-(1,3-benzodioxol-5-ylmethyl)-1-(2-chloroethyl)-1-nitrosourea, N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea, 1-(2-chloroethyl)-1-nitroso-3-(3,4-methylenedioxybenzyl) urea
| Molecular Formula | C11H12ClN3O4 |
|---|---|
| Molecular Weight | 285.05 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 80.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 285.05164 |
| Heavy Atoms | 19 |
| Complexity | 331.0 |
Chemical Identifiers
| CAS Number | 77113-53-2 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)CNC(=O)N(CCCl)N=O |
| InChIKey | ZOXRWVMBXBSCOM-UHFFFAOYSA-N |
Product Overview
N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea (CAS 77113-53-2), with molecular formula C11H12ClN3O4 and molecular weight 285.05 g/mol. IUPAC: 3-(1,3-benzodioxol-5-ylmethyl)-1-(2-chloroethyl)-1-nitrosourea.
Chemical Property Profile of N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea
Property Insights of N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea. The TPSA of 80.2 Ų falls within the moderate polarity range, balancing permeability and solubility for N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea. Following Lipinski's Rule of Five, N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea has 1 hydrogen bond donor(s) and 5 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'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea?
The CAS number of N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea is 77113-53-2.
What is the molecular formula of N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea?
The molecular formula of N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea is C11H12ClN3O4.
What is the molecular weight of N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea?
The molecular weight of N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea is 285.05 g/mol.
Where can I buy N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea?
You can request a quote for N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea?
Yes, KEHONG BIO provides custom synthesis services for N'-[(2H-1,3-Benzodioxol-5-yl)methyl]-N-(2-chloroethyl)-N-nitrosourea and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.