methyl 2-(1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-yl)acetate

• ChemBase ID: 176073
• Molecular Formular: C10H9NO5S
• Molecular Mass: 255.24716
• Monoisotopic Mass: 255.02014339
• SMILES: c1cccc2c1C(=O)N(S2(=O)=O)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C10H9NO5S/c1-16-9(12)6-11-10(13)7-4-2-3-5-8(7)17(11,14)15/h2-5H,6H2,1H3
• InChIKey: YWLDQSMTDJWJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-yl)acetate
• IUPAC Traditional name: methyl 2-(1,1,3-trioxo-1λ^6,2-benzothiazol-2-yl)acetate
• Synonyms: 3-Oxo-1,2-benzoisothiazoline-2-acetic Acid Methyl Ester 1,1-Dioxide(Piroxicam Impurity D); Saccharin N-(2-Acetic Acid Methyl Ester); NSC 49216; Piroxicam Impurity D

Database IDs

• CAS Number: 6639-62-9
• PubChem SID: 164231983
• PubChem CID: 81142

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29636693
• LogD (pH = 7.4): 0.29636693
• Log P: 0.29636693
• Molar Refractivity: 58.1447 cm^3
• Polarizability: 23.031643 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - O869775

Piroxicam impurity D.

REFERENCES

• Lombardino, J., et al.: J. Med. Chem., 14, 1171 (1971)
• Turck, D., et al.: Clin. Drug Invest., 9, 270 (1971)