ethyl 4-amino-8-fluoroquinoline-3-carboxylate

• ChemBase ID: 123083
• Molecular Formular: C12H11FN2O2
• Molecular Mass: 234.2263432
• Monoisotopic Mass: 234.08045582
• SMILES: c1(c(c2c(nc1)c(F)ccc2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1N)cccc2F
• InChI: InChI=1S/C12H11FN2O2/c1-2-17-12(16)8-6-15-11-7(10(8)14)4-3-5-9(11)13/h3-6H,2H2,1H3,(H2,14,15)
• InChIKey: VEQPOVUAOUJZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-8-fluoroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-8-fluoroquinoline-3-carboxylate
• Synonyms: ethyl 4-amino-8-fluoroquinoline-3-carboxylate

Database IDs

• PubChem SID: 162217436
• PubChem CID: 17028187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4399986
• LogD (pH = 7.4): 2.4547694
• Log P: 2.4549613
• Molar Refractivity: 61.67 cm^3
• Polarizability: 24.009214 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true