2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile
TL;DR: 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile (CAS 866156-36-7) is a chemical compound with molecular formula C11H10N2O2 and molecular weight 202.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile
Also Known As: 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile, 2-[5-oxo-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetonitrile, 2-(5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetonitrile
| Molecular Formula | C11H10N2O2 |
|---|---|
| Molecular Weight | 202.07 g/mol |
| LogP | 1.04478 |
| Topological Polar Surface Area | 53.33 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 202.07423 |
| Heavy Atoms | 15 |
| Complexity | 422.84125 |
Chemical Identifiers
| CAS Number | 866156-36-7 |
|---|---|
| SMILES | C1COC2=CC=CC=C2C(=O)N1CC#N |
Product Overview
2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile (CAS 866156-36-7), with molecular formula C11H10N2O2 and molecular weight 202.07 g/mol. IUPAC: 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile.
Chemical Property Profile of 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile
Property Insights of 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile
The XLogP value of 1.04478 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile. With a topological polar surface area (TPSA) of 53.33 Ų, 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile 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 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile?
The CAS number of 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile is 866156-36-7.
What is the molecular formula of 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile?
The molecular formula of 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile is C11H10N2O2.
What is the molecular weight of 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile?
The molecular weight of 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile is 202.07 g/mol.
Where can I buy 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile?
You can request a quote for 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(5-Oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.