3,1-Benzoxazepine-2-carbonitrile
TL;DR: 3,1-Benzoxazepine-2-carbonitrile (CAS 18457-80-2) is a chemical compound with molecular formula C10H6N2O and molecular weight 170.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,1-benzoxazepine-2-carbonitrile
Also Known As: 3,1-Benzoxazepine-2-carbonitrile, benzo[d][1,3]oxazepine-2-carbonitrile, RefChem:90553
| Molecular Formula | C10H6N2O |
|---|---|
| Molecular Weight | 170.05 g/mol |
| LogP | 2.0 |
| Topological Polar Surface Area | 45.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 0 |
| Exact Mass | 170.04802 |
| Heavy Atoms | 13 |
| Complexity | 297.0 |
Chemical Identifiers
| CAS Number | 18457-80-2 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C=COC(=N2)C#N |
| InChIKey | UCCKBAPZOKCNRY-UHFFFAOYSA-N |
Product Overview
3,1-Benzoxazepine-2-carbonitrile (CAS 18457-80-2), with molecular formula C10H6N2O and molecular weight 170.05 g/mol. IUPAC: 3,1-benzoxazepine-2-carbonitrile.
Chemical Property Profile of 3,1-Benzoxazepine-2-carbonitrile
Property Insights of 3,1-Benzoxazepine-2-carbonitrile
The XLogP value of 2.0 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,1-Benzoxazepine-2-carbonitrile. With a topological polar surface area (TPSA) of 45.4 Ų, 3,1-Benzoxazepine-2-carbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,1-Benzoxazepine-2-carbonitrile 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 3,1-Benzoxazepine-2-carbonitrile?
The CAS number of 3,1-Benzoxazepine-2-carbonitrile is 18457-80-2.
What is the molecular formula of 3,1-Benzoxazepine-2-carbonitrile?
The molecular formula of 3,1-Benzoxazepine-2-carbonitrile is C10H6N2O.
What is the molecular weight of 3,1-Benzoxazepine-2-carbonitrile?
The molecular weight of 3,1-Benzoxazepine-2-carbonitrile is 170.05 g/mol.
Where can I buy 3,1-Benzoxazepine-2-carbonitrile?
You can request a quote for 3,1-Benzoxazepine-2-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,1-Benzoxazepine-2-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3,1-Benzoxazepine-2-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.