5-chloroquinolin-8-yl 2-chloropyridine-3-carboxylate

• ChemBase ID: 79322
• Molecular Formular: C15H8Cl2N2O2
• Molecular Mass: 319.14222
• Monoisotopic Mass: 317.99628287
• SMILES: O(c1c2c(c(cc1)Cl)cccn2)C(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)Oc1ccc(c2c1nccc2)Cl
• InChI: InChI=1S/C15H8Cl2N2O2/c16-11-5-6-12(13-9(11)3-1-7-18-13)21-15(20)10-4-2-8-19-14(10)17/h1-8H
• InChIKey: FWUWFPXKKUUJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloroquinolin-8-yl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 5-chloroquinolin-8-yl 2-chloropyridine-3-carboxylate
• Synonyms: 5-chloro-8-quinolyl 2-chloronicotinate

Database IDs

• MDL Number: MFCD00112086
• PubChem SID: 162044085
• PubChem CID: 2774965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.002845
• LogD (pH = 7.4): 4.0029287
• Log P: 4.00293
• Molar Refractivity: 80.2962 cm^3
• Polarizability: 32.033306 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true