methyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate

• ChemBase ID: 796316
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: c12SN(C(=C(c1cccc2)O)C(=O)OC)C
• Canonical SMILES: COC(=O)C1=C(O)c2c(SN1C)cccc2
• InChI: InChI=1S/C11H11NO3S/c1-12-9(11(14)15-2)10(13)7-5-3-4-6-8(7)16-12/h3-6,13H,1-2H3
• InChIKey: HCBYBSNVNNNJFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-methyl-2H-1,2-benzothiazine-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-methyl-1,2-benzothiazine-3-carboxylate
• Synonyms: 2-Methyl-4-hydroxy-2H-1,2-benzothiazine-3-carboxylic Methyl ester-1,1-dioxide

Database IDs

• CAS Number: 35511-15-0

CALCULATED PROPERTIES

• Acid pKa: 6.0160103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0785465
• LogD (pH = 7.4): -0.1923814
• Log P: 1.1938887
• Molar Refractivity: 62.4929 cm^3
• Polarizability: 24.200718 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%