2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile
TL;DR: 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile (CAS 67433-02-7) is a chemical compound with molecular formula C10H6N2OS and molecular weight 202.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-oxo-1,3-benzothiazin-2-yl)acetonitrile
Also Known As: ChemDiv3_005235, 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile, 2-(4-Oxo-4H-benzo[e][1,3]thiazin-2-yl)acetonitrile, 2-(4-oxo-1,3-benzothiazin-2-yl)acetonitrile, IDI1_023145
| Molecular Formula | C10H6N2OS |
|---|---|
| Molecular Weight | 202.02 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 78.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 1 |
| Exact Mass | 202.02008 |
| Heavy Atoms | 14 |
| Complexity | 328.0 |
Chemical Identifiers
| CAS Number | 67433-02-7 |
|---|---|
| SMILES | C1=CC=C2C(=C1)C(=O)N=C(S2)CC#N |
| InChIKey | BNUMZRXTZIOTQP-UHFFFAOYSA-N |
Product Overview
2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile (CAS 67433-02-7), with molecular formula C10H6N2OS and molecular weight 202.02 g/mol. IUPAC: 2-(4-oxo-1,3-benzothiazin-2-yl)acetonitrile.
Chemical Property Profile of 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile
Property Insights of 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile
The XLogP value of 1.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile. The TPSA of 78.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile. Following Lipinski's Rule of Five, 2-(4-oxo-4H-1,3-benzothiazin-2-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-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile?
The CAS number of 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile is 67433-02-7.
What is the molecular formula of 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile?
The molecular formula of 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile is C10H6N2OS.
What is the molecular weight of 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile?
The molecular weight of 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile is 202.02 g/mol.
Where can I buy 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile?
You can request a quote for 2-(4-oxo-4H-1,3-benzothiazin-2-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-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-oxo-4H-1,3-benzothiazin-2-yl)acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.