2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid
TL;DR: 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid (CAS 6950-57-8) is a chemical compound with molecular formula C12H11NO5S and molecular weight 281.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-(carboxymethyl)-2-oxo-4H-1,4-benzothiazin-3-yl]acetic acid
Also Known As: NCIStruc1_000074, NCIStruc2_000308, NCI60_004370, 2,2'-(2-oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid, 2-[3-(carboxymethyl)-2-oxo-4H-1,4-benzothiazin-3-yl]acetic acid
| Molecular Formula | C12H11NO5S |
|---|---|
| Molecular Weight | 281.04 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 129.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 281.0358 |
| Heavy Atoms | 19 |
| Complexity | 395.0 |
Chemical Identifiers
| CAS Number | 6950-57-8 |
|---|---|
| SMILES | C1=CC=C2C(=C1)NC(C(=O)S2)(CC(=O)O)CC(=O)O |
| InChIKey | COFQTUDFOWNJKX-UHFFFAOYSA-N |
Product Overview
2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid (CAS 6950-57-8), with molecular formula C12H11NO5S and molecular weight 281.04 g/mol. IUPAC: 2-[3-(carboxymethyl)-2-oxo-4H-1,4-benzothiazin-3-yl]acetic acid.
Chemical Property Profile of 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid
Property Insights of 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid. The TPSA of 129.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid. Following Lipinski's Rule of Five, 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid has 3 hydrogen bond donor(s) and 7 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 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid?
The CAS number of 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid is 6950-57-8.
What is the molecular formula of 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid?
The molecular formula of 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid is C12H11NO5S.
What is the molecular weight of 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid?
The molecular weight of 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid is 281.04 g/mol.
Where can I buy 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid?
You can request a quote for 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2,2'-(2-Oxo-3,4-dihydro-2h-1,4-benzothiazine-3,3-diyl)diacetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.