2-(trifluoromethyl)-1,6-naphthyridine-3-carboxylic acid

• ChemBase ID: 10190
• Molecular Formular: C10H5F3N2O2
• Molecular Mass: 242.1541096
• Monoisotopic Mass: 242.03031207
• SMILES: n1ccc2c(c1)cc(c(n2)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cnccc2nc1C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2/c11-10(12,13)8-6(9(16)17)3-5-4-14-2-1-7(5)15-8/h1-4H,(H,16,17)
• InChIKey: SPCQXBZSADFOOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1,6-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)-1,6-naphthyridine-3-carboxylic acid
• Synonyms: 2-(Trifluoromethyl)-1,6-naphthyridine-3-carboxylic acid

Database IDs

• CAS Number: 240408-97-3
• MDL Number: MFCD00202962
• PubChem SID: 160973497
• PubChem CID: 2777539

CALCULATED PROPERTIES

• Acid pKa: 3.471654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.633302E-4
• LogD (pH = 7.4): -1.4787722
• Log P: 1.0205692
• Molar Refractivity: 50.6803 cm^3
• Polarizability: 19.609674 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-235°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false