2-cyclopropyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 244642
• Molecular Formular: C8H6F3NO2S
• Molecular Mass: 237.1989496
• Monoisotopic Mass: 237.0071341
• SMILES: c1(c(sc(n1)C1CC1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc(nc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C8H6F3NO2S/c9-8(10,11)5-4(7(13)14)15-6(12-5)3-1-2-3/h3H,1-2H2,(H,13,14)
• InChIKey: SKFZITCWKMFWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-cyclopropyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD22741223
• PubChem SID: 164300552
• PubChem CID: 71695293

CALCULATED PROPERTIES

• Acid pKa: 3.110963
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22807272
• LogD (pH = 7.4): -0.8712325
• Log P: 2.5886207
• Molar Refractivity: 45.7483 cm^3
• Polarizability: 16.825197 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%