methyl 1-oxo-3,4-dihydro-2H-1λ4,4-benzothiazine-6-carboxylate

• ChemBase ID: 51260
• Molecular Formular: C10H11NO3S
• Molecular Mass: 225.26424
• Monoisotopic Mass: 225.04596422
• SMILES: S1(=O)c2c(cc(C(=O)OC)cc2)NCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)NCCS2=O
• InChI: InChI=1S/C10H11NO3S/c1-14-10(12)7-2-3-9-8(6-7)11-4-5-15(9)13/h2-3,6,11H,4-5H2,1H3
• InChIKey: ZXMCTTJSFLNWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-oxo-3,4-dihydro-2H-1λ^4,4-benzothiazine-6-carboxylate; methyl 1-oxo-3,4-dihydro-2H-1$l^{4},4-benzothiazine-6-carboxylate
• IUPAC Traditional name: methyl 1-oxo-3,4-dihydro-2H-1λ^4,4-benzothiazine-6-carboxylate; methyl 1-oxo-3,4-dihydro-2H-1$l^{4},4-benzothiazine-6-carboxylate
• Synonyms: Methyl 1-oxo-1,2,3,4-tetrahydro-1lambda~4~,4-benzothiazine-6-carboxylate

Database IDs

• MDL Number: MFCD16140306
• PubChem SID: 162056023
• PubChem CID: 50853158

CALCULATED PROPERTIES

• Acid pKa: 11.11534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.16343711
• LogD (pH = 7.4): 0.16350035
• Log P: 0.16357982
• Molar Refractivity: 60.7523 cm^3
• Polarizability: 22.475046 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 162 °C; 158-162°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%