methyl 4,7-dichloroquinoline-2-carboxylate

• ChemBase ID: 796845
• Molecular Formular: C11H7Cl2NO2
• Molecular Mass: 256.08478
• Monoisotopic Mass: 254.98538383
• SMILES: c1(cc2c(cc1)c(cc(n2)C(=O)OC)Cl)Cl
• Canonical SMILES: COC(=O)c1cc(Cl)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C11H7Cl2NO2/c1-16-11(15)10-5-8(13)7-3-2-6(12)4-9(7)14-10/h2-5H,1H3
• InChIKey: BSWADGMXDJAZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,7-dichloroquinoline-2-carboxylate
• IUPAC Traditional name: methyl 4,7-dichloroquinoline-2-carboxylate
• Synonyms: Methyl 4,7-dichloroquinoline-2-carboxylate

Database IDs

• CAS Number: 643044-04-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5283163
• LogD (pH = 7.4): 3.5283172
• Log P: 3.5283172
• Molar Refractivity: 61.2422 cm^3
• Polarizability: 25.141867 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%