2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one
TL;DR: 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one (CAS 866018-87-3) is a chemical compound with molecular formula C10H9ClN2O4 and molecular weight 256.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-chloroethyl)-7-nitro-4H-1,4-benzoxazin-3-one
Also Known As: 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one, 2-(2-chloroethyl)-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one, 2-(2-chloroethyl)-7-nitro-4H-1,4-benzoxazin-3-one, 4W-0331, 9-(2-chloroethyl)-3-nitro-10-oxa-7-azabicyclo[4.4.0]deca-2,4,11-trien-8-one
| Molecular Formula | C10H9ClN2O4 |
|---|---|
| Molecular Weight | 256.03 g/mol |
| LogP | 1.9232 |
| Topological Polar Surface Area | 81.47 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 256.0251 |
| Heavy Atoms | 17 |
| Complexity | 477.37375 |
Chemical Identifiers
| CAS Number | 866018-87-3 |
|---|---|
| SMILES | C1=CC2=C(C=C1[N+](=O)[O-])OC(C(=O)N2)CCCl |
Product Overview
2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one (CAS 866018-87-3), with molecular formula C10H9ClN2O4 and molecular weight 256.03 g/mol. IUPAC: 2-(2-chloroethyl)-7-nitro-4H-1,4-benzoxazin-3-one.
Chemical Property Profile of 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one
Property Insights of 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one
The XLogP value of 1.9232 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one. The TPSA of 81.47 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one. Following Lipinski's Rule of Five, 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one has 1 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 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one?
The CAS number of 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one is 866018-87-3.
What is the molecular formula of 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one?
The molecular formula of 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one is C10H9ClN2O4.
What is the molecular weight of 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one?
The molecular weight of 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one is 256.03 g/mol.
Where can I buy 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one?
You can request a quote for 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one?
Yes, KEHONG BIO provides custom synthesis services for 2-(2-chloroethyl)-7-nitro-2H-1,4-benzoxazin-3(4H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.