ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate hydrochloride

• ChemBase ID: 50944
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: C1(Sc2c(NC1=O)cccc2)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)C1Sc2ccccc2NC1=O.Cl
• InChI: InChI=1S/C11H11NO3S.ClH/c1-2-15-11(14)9-10(13)12-7-5-3-4-6-8(7)16-9;/h3-6,9H,2H2,1H3,(H,12,13);1H
• InChIKey: LMHOTBWXHJAXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3,4-dihydro-2H-1,4-benzothiazine-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-oxo-2,4-dihydro-1,4-benzothiazine-2-carboxylate hydrochloride
• Synonyms: 3-Oxo-3,4-dihydro-2H-benzo[1,4]thiazine-2-carboxylic acid ethyl ester hydrochloride

Database IDs

• MDL Number: MFCD14707645
• PubChem SID: 162055707
• PubChem CID: 56832294

CALCULATED PROPERTIES

• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 6.803363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.938459
• LogD (pH = 7.4): 1.2661175
• Log P: 1.7261885
• Molar Refractivity: 62.7662 cm^3
• Polarizability: 23.848175 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false