ethyl 6-bromo-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

• ChemBase ID: 54714
• Molecular Formular: C12H8BrF3N2O2
• Molecular Mass: 349.1033296
• Monoisotopic Mass: 347.97212417
• SMILES: c1(c(nc2ncc(cc2c1)Br)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(Br)cnc2nc1C(F)(F)F
• InChI: InChI=1S/C12H8BrF3N2O2/c1-2-20-11(19)8-4-6-3-7(13)5-17-10(6)18-9(8)12(14,15)16/h3-5H,2H2,1H3
• InChIKey: XJQCBVCTYBFCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
• Synonyms: Ethyl 6-bromo-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate; 6-Bromo-3-(ethoxycarbonyl)-2-(trifluoromethyl)-1,8-naphthyridine; Ethyl 6-bromo-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate 95+%

Database IDs

• MDL Number: MFCD18803527
• PubChem SID: 162059477
• PubChem CID: 53396437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.630969
• LogD (pH = 7.4): 3.630969
• Log P: 3.630969
• Molar Refractivity: 69.3936 cm^3
• Polarizability: 25.935638 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

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

Product Information

• Purity: >95%