ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate

• ChemBase ID: 84565
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: S1C(=C(Nc2ccccc12)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)Nc2c(S1)cccc2
• InChI: InChI=1S/C12H13NO2S/c1-3-15-12(14)11-8(2)13-9-6-4-5-7-10(9)16-11/h4-7,13H,3H2,1-2H3
• InChIKey: NCZIRXVLKKERGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
• IUPAC Traditional name: ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate
• Synonyms: ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate; 3-Methyl-4H-1,4-benzothiazine-2-carboxylic acid ethyl ester; Ethyl 3-methyl-4H-1,4-benzothiazine-2-carboxylate; 3-甲基-4H-1,4-苯并噻嗪-2-甲酸乙酯

Database IDs

• CAS Number: 7625-01-6
• MDL Number: MFCD00173950
• PubChem SID: 162071681
• PubChem CID: 360308

CALCULATED PROPERTIES

• Acid pKa: 12.478686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.971715
• LogD (pH = 7.4): 1.9717115
• Log P: 1.971715
• Molar Refractivity: 69.209 cm^3
• Polarizability: 25.365011 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%