2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid

• ChemBase ID: 237609
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: N1C(=O)C(Sc2c1cc(C(=O)O)cc2)C
• Canonical SMILES: O=C1Nc2cc(ccc2SC1C)C(=O)O
• InChI: InChI=1S/C10H9NO3S/c1-5-9(12)11-7-4-6(10(13)14)2-3-8(7)15-5/h2-5H,1H3,(H,11,12)(H,13,14)
• InChIKey: QSSXMCACTGDTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
• IUPAC Traditional name: 2-methyl-3-oxo-2,4-dihydro-1,4-benzothiazine-6-carboxylic acid
• Synonyms: 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid

Database IDs

• MDL Number: MFCD03001420
• PubChem SID: 164293519
• PubChem CID: 3507590

CALCULATED PROPERTIES

• Acid pKa: 3.954592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09760752
• LogD (pH = 7.4): -1.7290199
• Log P: 1.4555156
• Molar Refractivity: 59.0185 cm^3
• Polarizability: 21.744791 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%