methyl 4-hydroxy-2-(2H3)methyl-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxylate

• ChemBase ID: 173811
• Molecular Formular: C11H11NO5S
• Molecular Mass: 269.27374
• Monoisotopic Mass: 269.03579346
• SMILES: c1cccc2c1C(=C(N(S2(=O)=O)C)C(=O)OC)O
• Canonical SMILES: COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
• InChI: InChI=1S/C11H11NO5S/c1-12-9(11(14)17-2)10(13)7-5-3-4-6-8(7)18(12,15)16/h3-6,13H,1-2H3
• InChIKey: NGHIOTWSWSQQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2-(^2H₃)methyl-1,1-dioxo-2H-1λ^6,2-benzothiazine-3-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2-(^2H₃)methyl-1,1-dioxo-1λ^6,2-benzothiazine-3-carboxylate
• Synonyms: 4-Hydroxy-2-(methyl-d3)-2H-1,2-benzothiazine-3-carboxylic Acid Methyl Ester 1,1-Dioxide; Methyl-4-hydroxy-2-methyl-d3-2H-1,2-benzothiazine-3-carboxylate 1,1-Dioxide

Database IDs

• CAS Number: 942047-62-3
• PubChem SID: 164229721
• PubChem CID: 54684469

CALCULATED PROPERTIES

• Acid pKa: 4.333779
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6289407
• LogD (pH = 7.4): -2.0746467
• Log P: 0.55660325
• Molar Refractivity: 65.3787 cm^3
• Polarizability: 25.396975 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid with Yellow Tinge