ethyl 2-chloroquinoline-4-carboxylate

• ChemBase ID: 121689
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: c1(c2c(nc(c1)Cl)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(Cl)nc2c1cccc2
• InChI: InChI=1S/C12H10ClNO2/c1-2-16-12(15)9-7-11(13)14-10-6-4-3-5-8(9)10/h3-7H,2H2,1H3
• InChIKey: AXLMKXSYVPIPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloroquinoline-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloroquinoline-4-carboxylate
• Synonyms: ethyl 2-chloroquinoline-4-carboxylate

Database IDs

• PubChem SID: 162216042
• PubChem CID: 230586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.315407
• LogD (pH = 7.4): 3.3154073
• Log P: 3.3154073
• Molar Refractivity: 62.6193 cm^3
• Polarizability: 25.136564 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true