5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylic acid

• ChemBase ID: 71035
• Molecular Formular: C11H4F6N2O2
• Molecular Mass: 310.1520792
• Monoisotopic Mass: 310.0176967
• SMILES: c1(cc(c2c(n1)nc(cc2)C(=O)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc2c(n1)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H4F6N2O2/c12-10(13,14)5-3-7(11(15,16)17)19-8-4(5)1-2-6(18-8)9(20)21/h1-3H,(H,20,21)
• InChIKey: DRAUWGYAQKRJFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylic acid
• IUPAC Traditional name: 5,7-bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylic acid
• Synonyms: 5,7-Bis(trifluoromethyl)-1,8-naphthyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD22373654
• PubChem SID: 162036741
• PubChem CID: 66545152

CALCULATED PROPERTIES

• Acid pKa: 3.5466917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4762933
• LogD (pH = 7.4): 0.062246308
• Log P: 3.423213
• Molar Refractivity: 57.8548 cm^3
• Polarizability: 20.678265 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 (dec) °C; 171°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%