2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylic acid

• ChemBase ID: 10186
• Molecular Formular: C10H5F3N2O2
• Molecular Mass: 242.1541096
• Monoisotopic Mass: 242.03031207
• SMILES: c1cnc2c(c1)cc(c(n2)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cccnc2nc1C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2/c11-10(12,13)7-6(9(16)17)4-5-2-1-3-14-8(5)15-7/h1-4H,(H,16,17)
• InChIKey: VADNFSJODZWNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylic acid
• Synonyms: 3-Carboxy-2-(trifluoromethyl)-1,8-naphthyridine; 2-(Trifluoromethyl)-1,8-naphthyridine-3-carboxylic acid

Database IDs

• CAS Number: 241154-08-5
• MDL Number: MFCD00202890
• PubChem SID: 160973493
• PubChem CID: 2777542

CALCULATED PROPERTIES

• Acid pKa: 3.5820827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2467897
• LogD (pH = 7.4): -1.1897243
• Log P: 2.1595144
• Molar Refractivity: 52.2531 cm^3
• Polarizability: 19.025244 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 309-310°C

Safety Information

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