(2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile
TL;DR: (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile (CAS 13610-48-5) is a chemical compound with molecular formula C9H6N2O2 and molecular weight 174.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-oxo-1,3-benzoxazol-3-yl)acetonitrile
Also Known As: (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile, 2-(2-Oxobenzo[d]oxazol-3(2H)-yl)acetonitrile, 2-(2-oxo-1,3-benzoxazol-3-yl)acetonitrile, 2-(2-oxo-3-hydrobenzoxazol-3-yl)ethanenitrile, W-6756
| Molecular Formula | C9H6N2O2 |
|---|---|
| Molecular Weight | 174.04 g/mol |
| LogP | 1.11808 |
| Topological Polar Surface Area | 58.93 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 174.04292 |
| Heavy Atoms | 13 |
| Complexity | 530.2737 |
Chemical Identifiers
| CAS Number | 13610-48-5 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N(C(=O)O2)CC#N |
Product Overview
(2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile (CAS 13610-48-5), with molecular formula C9H6N2O2 and molecular weight 174.04 g/mol. IUPAC: 2-(2-oxo-1,3-benzoxazol-3-yl)acetonitrile.
Chemical Property Profile of (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile
Property Insights of (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile
The XLogP value of 1.11808 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile. With a topological polar surface area (TPSA) of 58.93 Ų, (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (2-oxo-1,3-benzoxazol-3(2H)-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-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile?
The CAS number of (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile is 13610-48-5.
What is the molecular formula of (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile?
The molecular formula of (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile is C9H6N2O2.
What is the molecular weight of (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile?
The molecular weight of (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile is 174.04 g/mol.
Where can I buy (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile?
You can request a quote for (2-oxo-1,3-benzoxazol-3(2H)-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-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for (2-oxo-1,3-benzoxazol-3(2H)-yl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.