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

• ChemBase ID: 40060
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: N1(c2cc(C(=O)O)ccc2SCC1=O)C
• Canonical SMILES: O=C1CSc2c(N1C)cc(cc2)C(=O)O
• InChI: InChI=1S/C10H9NO3S/c1-11-7-4-6(10(13)14)2-3-8(7)15-5-9(11)12/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: JHMLWQWKVSDFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01569174
• PubChem SID: 162044823
• PubChem CID: 1474969

CALCULATED PROPERTIES

• Acid pKa: 3.9565954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8003785
• LogD (pH = 7.4): -2.4326167
• Log P: 0.7508174
• Molar Refractivity: 57.6405 cm^3
• Polarizability: 21.74383 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 256 (dec) °C; >256°C(dec); >256(dec.)°C

Safety Information

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

Product Information

• Purity: >95%