2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid

• ChemBase ID: 51315
• Molecular Formular: C10H7F3N2O2
• Molecular Mass: 244.1699896
• Monoisotopic Mass: 244.04596213
• SMILES: n12c(nc(c2)CC(=O)O)ccc(c1)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1cn2c(n1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O2/c11-10(12,13)6-1-2-8-14-7(3-9(16)17)5-15(8)4-6/h1-2,4-5H,3H2,(H,16,17)
• InChIKey: AMHRIMIWEWHXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid
• IUPAC Traditional name: [6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid
• Synonyms: 2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid; 2-[6-(Trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-acetic acid; 2-(Carboxymethyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine; [6-(Trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]acetic acid

Database IDs

• MDL Number: MFCD14546662
• PubChem SID: 162056078
• PubChem CID: 50853220

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.4738266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11127039
• LogD (pH = 7.4): -1.1657957
• Log P: -0.056878418
• Molar Refractivity: 52.8457 cm^3
• Polarizability: 18.872263 Å^3
• Polar Surface Area: 54.6 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 182 - 183 °C; 182-183°C

Safety Information

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

Product Information

• Purity: >95%