3-methyl-4H-1,4-benzothiazine-2-carboxylic acid

• ChemBase ID: 114840
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: C1(=C(Nc2c(S1)cccc2)C)C(=O)O
• Canonical SMILES: CC1=C(Sc2c(N1)cccc2)C(=O)O
• InChI: InChI=1S/C10H9NO2S/c1-6-9(10(12)13)14-8-5-3-2-4-7(8)11-6/h2-5,11H,1H3,(H,12,13)
• InChIKey: QBOAXNTVRRLPPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-4H-1,4-benzothiazine-2-carboxylic acid
• Synonyms: 3-Methyl-4H-1,4-benzothiazine-2-carboxylic acid; 3-methyl-4H-benzo[b][1,4]thiazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD03011571
• PubChem SID: 162099859
• PubChem CID: 4738066

CALCULATED PROPERTIES

• Acid pKa: 3.9264824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34450057
• LogD (pH = 7.4): -1.9640284
• Log P: 1.2356796
• Molar Refractivity: 59.6913 cm^3
• Polarizability: 21.435286 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.162

Product Information

• Purity: 95+%