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

• ChemBase ID: 40058
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: N1c2c(SCC1=O)ccc(C(=O)OC)c2
• Canonical SMILES: COC(=O)c1ccc2c(c1)NC(=O)CS2
• InChI: InChI=1S/C10H9NO3S/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: UFSVRHNRNVVBJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 188614-01-9
• MDL Number: MFCD00449104
• PubChem SID: 162044821
• PubChem CID: 699501

CALCULATED PROPERTIES

• Acid pKa: 12.478464
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2326454
• LogD (pH = 7.4): 1.2326419
• Log P: 1.2326454
• Molar Refractivity: 59.2937 cm^3
• Polarizability: 21.987322 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C; 97-99°C

Safety Information

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

Product Information

• Purity: >95%; 95+%