2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetic acid

• ChemBase ID: 251407
• Molecular Formular: C11H8F3NO3S
• Molecular Mass: 291.2463296
• Monoisotopic Mass: 291.01769878
• SMILES: N1C(=O)C(Sc2c1cc(C(F)(F)F)cc2)CC(=O)O
• Canonical SMILES: OC(=O)CC1Sc2ccc(cc2NC1=O)C(F)(F)F
• InChI: InChI=1S/C11H8F3NO3S/c12-11(13,14)5-1-2-7-6(3-5)15-10(18)8(19-7)4-9(16)17/h1-3,8H,4H2,(H,15,18)(H,16,17)
• InChIKey: WLSHAYCWYFPCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetic acid
• IUPAC Traditional name: [3-oxo-6-(trifluoromethyl)-2,4-dihydro-1,4-benzothiazin-2-yl]acetic acid
• Synonyms: [3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetic acid

Database IDs

• CAS Number: 7196-94-3
• MDL Number: MFCD02325320
• PubChem SID: 164307317
• PubChem CID: 16226858

CALCULATED PROPERTIES

• Acid pKa: 3.777555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3100929
• LogD (pH = 7.4): -1.2385808
• Log P: 2.0339692
• Molar Refractivity: 63.7714 cm^3
• Polarizability: 23.121744 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%