ethyl 4-amino-6,8-difluoroquinoline-3-carboxylate

• ChemBase ID: 124232
• Molecular Formular: C12H10F2N2O2
• Molecular Mass: 252.2168064
• Monoisotopic Mass: 252.07103401
• SMILES: c12c(c(C(=O)OCC)cnc1c(cc(c2)F)F)N
• Canonical SMILES: CCOC(=O)c1cnc2c(c1N)cc(cc2F)F
• InChI: InChI=1S/C12H10F2N2O2/c1-2-18-12(17)8-5-16-11-7(10(8)15)3-6(13)4-9(11)14/h3-5H,2H2,1H3,(H2,15,16)
• InChIKey: GWDSFZQMKXDEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-6,8-difluoroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-6,8-difluoroquinoline-3-carboxylate
• Synonyms: ethyl 4-amino-6,8-difluoroquinoline-3-carboxylate

Database IDs

• PubChem SID: 162218585
• PubChem CID: 45588950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5956626
• LogD (pH = 7.4): 2.5976381
• Log P: 2.5976634
• Molar Refractivity: 61.8864 cm^3
• Polarizability: 23.740335 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true