tert-butyl 8-oxo-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

• ChemBase ID: 800549
• Molecular Formular: C14H15F3N2O3
• Molecular Mass: 316.2757096
• Monoisotopic Mass: 316.10347701
• SMILES: c1(cnc2C(=O)CN(Cc2c1)C(=O)OC(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(N1CC(=O)c2c(C1)cc(cn2)C(F)(F)F)OC(C)(C)C
• InChI: InChI=1S/C14H15F3N2O3/c1-13(2,3)22-12(21)19-6-8-4-9(14(15,16)17)5-18-11(8)10(20)7-19/h4-5H,6-7H2,1-3H3
• InChIKey: DOQDQTBZTULLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 8-oxo-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• IUPAC Traditional name: tert-butyl 8-oxo-3-(trifluoromethyl)-5,7-dihydro-1,6-naphthyridine-6-carboxylate
• Synonyms: TERT-BUTYL 8-OXO-3-(TRIFLUOROMETHYL)-7,8-DIHYDRO-1,6-NAPHTHYRIDINE-6(5H)-CARBOXYLATE

Database IDs

• CAS Number: 1260671-40-6

CALCULATED PROPERTIES

• Acid pKa: 14.22342
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1197703
• LogD (pH = 7.4): 2.1197903
• Log P: 2.1197906
• Molar Refractivity: 71.5896 cm^3
• Polarizability: 26.697351 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%