2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 263828
• Molecular Formular: C10H6FNO2S
• Molecular Mass: 223.2235432
• Monoisotopic Mass: 223.01032766
• SMILES: c1(sc(cn1)C(=O)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1ncc(s1)C(=O)O
• InChI: InChI=1S/C10H6FNO2S/c11-7-4-2-1-3-6(7)9-12-5-8(15-9)10(13)14/h1-5H,(H,13,14)
• InChIKey: XXKQUDUROIXGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07376769
• PubChem SID: 164319738
• PubChem CID: 18535345

CALCULATED PROPERTIES

• Acid pKa: 3.2153776
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32446393
• LogD (pH = 7.4): -0.85359204
• Log P: 2.589533
• Molar Refractivity: 63.6247 cm^3
• Polarizability: 20.492004 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.875

Product Information

• Purity: 95%