6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid

• ChemBase ID: 114522
• Molecular Formular: C13H9FN2O2S
• Molecular Mass: 276.2861632
• Monoisotopic Mass: 276.03687676
• SMILES: c12n(c(c(s1)C(=O)O)C)cc(n2)c1ccc(cc1)F
• Canonical SMILES: OC(=O)c1sc2n(c1C)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C13H9FN2O2S/c1-7-11(12(17)18)19-13-15-10(6-16(7)13)8-2-4-9(14)5-3-8/h2-6H,1H3,(H,17,18)
• InChIKey: SMQPIXKMFXXTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• IUPAC Traditional name: 6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• Synonyms: 6-(4-fluorophenyl)-3-methylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid

Database IDs

• CAS Number: 951908-85-3
• MDL Number: MFCD09907471
• PubChem SID: 162099581
• PubChem CID: 22693653

CALCULATED PROPERTIES

• Acid pKa: 2.8232403
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31861046
• LogD (pH = 7.4): -0.84648424
• Log P: 1.9961598
• Molar Refractivity: 80.683 cm^3
• Polarizability: 26.738922 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.002

Product Information

• Purity: 95+%