5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-ol

• ChemBase ID: 42539
• Molecular Formular: C10H4F6N2O
• Molecular Mass: 282.1419792
• Monoisotopic Mass: 282.02278208
• SMILES: c12nc(cc(c2ccc(n1)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: Oc1ccc2c(n1)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H4F6N2O/c11-9(12,13)5-3-6(10(14,15)16)17-8-4(5)1-2-7(19)18-8/h1-3H,(H,17,18,19)
• InChIKey: NLJMPLJFQHFXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-ol
• IUPAC Traditional name: 5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-ol
• Synonyms: 5,7-Bis(trifluoromethyl)[1,8]naphthyridin-2-ol

Database IDs

• CAS Number: 51420-73-6
• MDL Number: MFCD00140206
• PubChem SID: 162047302
• PubChem CID: 5709643

CALCULATED PROPERTIES

• Acid pKa: 10.413656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.670667
• LogD (pH = 7.4): 3.6702569
• Log P: 3.6706722
• Molar Refractivity: 53.265 cm^3
• Polarizability: 18.832867 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 °C; 185°C

Safety Information

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

Product Information

• Purity: >95%