4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
TL;DR: 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile (CAS 874590-82-6) is a chemical compound with molecular formula C12H11ClN2O2 and molecular weight 250.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
Also Known As: BAS 12943202, 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile, A4016/0171279, 2H-1,4-Benzoxazine-4-butanenitrile, 6-chloro-3,4-dihydro-3-oxo-, 4-(6-chloro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)butanenitrile
| Molecular Formula | C12H11ClN2O2 |
|---|---|
| Molecular Weight | 250.05 g/mol |
| LogP | 2.36918 |
| Topological Polar Surface Area | 53.33 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 250.0509 |
| Heavy Atoms | 17 |
| Complexity | 481.88425 |
Chemical Identifiers
| CAS Number | 874590-82-6 |
|---|---|
| SMILES | C1C(=O)N(C2=C(O1)C=CC(=C2)Cl)CCCC#N |
Product Overview
4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile (CAS 874590-82-6), with molecular formula C12H11ClN2O2 and molecular weight 250.05 g/mol. IUPAC: 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile.
Chemical Property Profile of 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
Property Insights of 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
The XLogP value of 2.36918 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile. With a topological polar surface area (TPSA) of 53.33 Ų, 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile 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 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile?
The CAS number of 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile is 874590-82-6.
What is the molecular formula of 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile?
The molecular formula of 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile is C12H11ClN2O2.
What is the molecular weight of 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile?
The molecular weight of 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile is 250.05 g/mol.
Where can I buy 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile?
You can request a quote for 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-(6-Chloro-3-oxo-1,4-benzoxazin-4-yl)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.