3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid

• ChemBase ID: 44043
• Molecular Formular: C9H4F3N3O4
• Molecular Mass: 275.1409696
• Monoisotopic Mass: 275.01539028
• SMILES: c1(n2c(nc1C(=O)O)ccc(c2)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(nc2n1cc(cc2)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H4F3N3O4/c10-9(11,12)4-1-2-5-13-6(8(16)17)7(15(18)19)14(5)3-4/h1-3H,(H,16,17)
• InChIKey: FVFFBUVCAVHRQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid
• Synonyms: 3-Nitro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12827808
• PubChem SID: 162048806
• PubChem CID: 45588334

CALCULATED PROPERTIES

• Acid pKa: 3.4105518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36914542
• LogD (pH = 7.4): -1.69059
• Log P: 1.7101064
• Molar Refractivity: 55.3723 cm^3
• Polarizability: 19.277916 Å^3
• Polar Surface Area: 100.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 (dec) °C; 172°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%