5-(4-fluorophenyl)-3,4-dihydro-2H-1,4-thiazine-3-carboxylic acid

• ChemBase ID: 43869
• Molecular Formular: C11H10FNO2S
• Molecular Mass: 239.2660032
• Monoisotopic Mass: 239.04162779
• SMILES: N1C(C(=O)O)CSC=C1c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1CSC=C(N1)c1ccc(cc1)F
• InChI: InChI=1S/C11H10FNO2S/c12-8-3-1-7(2-4-8)9-5-16-6-10(13-9)11(14)15/h1-5,10,13H,6H2,(H,14,15)
• InChIKey: HSZMBOXVDGPRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-3,4-dihydro-2H-1,4-thiazine-3-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)-3,4-dihydro-2H-1,4-thiazine-3-carboxylic acid
• Synonyms: 5-(4-Fluorophenyl)-3,4-dihydro-2H-1,4-thiazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08689744
• PubChem SID: 162048632
• PubChem CID: 18526164

CALCULATED PROPERTIES

• Acid pKa: 1.349793
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0743073
• LogD (pH = 7.4): -1.2149073
• Log P: -1.0728585
• Molar Refractivity: 61.1983 cm^3
• Polarizability: 23.068733 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132 °C; 130-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%