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

• ChemBase ID: 42305
• Molecular Formular: C10H5F6N3
• Molecular Mass: 281.1572192
• Monoisotopic Mass: 281.0387665
• SMILES: c1c(nc2c(c1C(F)(F)F)ccc(n2)N)C(F)(F)F
• Canonical SMILES: Nc1ccc2c(n1)nc(cc2C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H5F6N3/c11-9(12,13)5-3-6(10(14,15)16)18-8-4(5)1-2-7(17)19-8/h1-3H,(H2,17,18,19)
• InChIKey: CLSSRJKZGCCBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51420-72-5
• MDL Number: MFCD00140205
• PubChem SID: 162047068
• PubChem CID: 2783071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1452637
• LogD (pH = 7.4): 3.1453109
• Log P: 3.1453114
• Molar Refractivity: 55.9845 cm^3
• Polarizability: 19.261637 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 °C; 195-197°C

Safety Information

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

Product Information

• Purity: >95%; 95+%