3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
TL;DR: 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (CAS 351003-20-8) is a chemical compound with molecular formula C11H9ClN2O2 and molecular weight 236.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
Also Known As: 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile, 6-CHLORO-2 3-DIHYDRO-3-OXO-4H-1 4-BENZO&, 6-Chloro-2,3-dihydro-3-oxo-4H-1,4-benzoxazine-4-propanenitrile, 3-(6-chloro-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanenitrile, 3-(6-CHLORO-2,3-DIHYDRO-3-OXOBENZO[B][1,4]OXAZIN-4-YL)PROPANENITRILE
| Molecular Formula | C11H9ClN2O2 |
|---|---|
| Molecular Weight | 236.04 g/mol |
| LogP | 1.97908 |
| Topological Polar Surface Area | 53.33 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 236.03525 |
| Heavy Atoms | 16 |
| Complexity | 467.54263 |
Chemical Identifiers
| CAS Number | 351003-20-8 |
|---|---|
| SMILES | C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCC#N |
Product Overview
3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile (CAS 351003-20-8), with molecular formula C11H9ClN2O2 and molecular weight 236.04 g/mol. IUPAC: 3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile.
Chemical Property Profile of 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
Property Insights of 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile
The XLogP value of 1.97908 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile. With a topological polar surface area (TPSA) of 53.33 Ų, 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile has 0 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 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The CAS number of 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is 351003-20-8.
What is the molecular formula of 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The molecular formula of 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is C11H9ClN2O2.
What is the molecular weight of 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
The molecular weight of 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile is 236.04 g/mol.
Where can I buy 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
You can request a quote for 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.