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

• ChemBase ID: 45151
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: C(=O)(c1cc2c(SCCN2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)NCCS2
• InChI: InChI=1S/C10H11NO2S/c1-13-10(12)7-2-3-9-8(6-7)11-4-5-14-9/h2-3,6,11H,4-5H2,1H3
• InChIKey: JRZWODHWKQUXNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11975799
• PubChem SID: 162049914
• PubChem CID: 17796647

CALCULATED PROPERTIES

• Acid pKa: 19.108267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6449566
• LogD (pH = 7.4): 1.6464881
• Log P: 1.6465076
• Molar Refractivity: 59.2702 cm^3
• Polarizability: 21.892883 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 143 °C; 142-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%