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

• ChemBase ID: 40059
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: N1(c2cc(C(=O)OC)ccc2SCC1=O)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)N(C)C(=O)CS2
• InChI: InChI=1S/C11H11NO3S/c1-12-8-5-7(11(14)15-2)3-4-9(8)16-6-10(12)13/h3-5H,6H2,1-2H3
• InChIKey: KVJXXYMFFBWNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 303987-90-8
• MDL Number: MFCD01569173
• PubChem SID: 162044822
• PubChem CID: 2767715

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0967115
• LogD (pH = 7.4): 1.0967115
• Log P: 1.0967115
• Molar Refractivity: 62.4096 cm^3
• Polarizability: 23.818567 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

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

Product Information

• Purity: >95%