ethyl 4-amino-6-chloroquinoline-3-carboxylate

• ChemBase ID: 123058
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(c(c2c(nc1)ccc(c2)Cl)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1N)cc(cc2)Cl
• InChI: InChI=1S/C12H11ClN2O2/c1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h3-6H,2H2,1H3,(H2,14,15)
• InChIKey: PJYFMJRIZIWLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-6-chloroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-6-chloroquinoline-3-carboxylate
• Synonyms: ethyl 4-amino-6-chloroquinoline-3-carboxylate

Database IDs

• PubChem SID: 162217411
• PubChem CID: 17028178

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.497919
• LogD (pH = 7.4): 2.9068165
• Log P: 2.916304
• Molar Refractivity: 66.2584 cm^3
• Polarizability: 26.204329 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true