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

• ChemBase ID: 31206
• Molecular Formular: C9H7NO3S
• Molecular Mass: 209.22178
• Monoisotopic Mass: 209.01466409
• SMILES: N1c2c(SCC1=O)ccc(C(=O)O)c2
• Canonical SMILES: O=C1CSc2c(N1)cc(cc2)C(=O)O
• InChI: InChI=1S/C9H7NO3S/c11-8-4-14-7-2-1-5(9(12)13)3-6(7)10-8/h1-3H,4H2,(H,10,11)(H,12,13)
• InChIKey: NBIVLYUEDPRLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid
• IUPAC Traditional name: 3-oxo-2,4-dihydro-1,4-benzothiazine-6-carboxylic acid
• Synonyms: 6-Carboxy-3,4-dihydro-3-oxo-2H-1,4-benzothiazine; 3,4-Dihydro-3-oxo-2H-1,4-benzothiazine-6-carboxylic acid; 3-Oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylic acid

Database IDs

• CAS Number: 272437-84-0
• MDL Number: MFCD00456558
• PubChem SID: 160994513
• PubChem CID: 760993

CALCULATED PROPERTIES

• Acid pKa: 3.9600177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6611527
• LogD (pH = 7.4): -2.2948027
• Log P: 0.88675135
• Molar Refractivity: 54.5246 cm^3
• Polarizability: 19.916756 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C; 287 - 289 °C; 287-289°C
• Hydrophobicity(logP): 1.334

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%