methyl 4-chloroquinoline-7-carboxylate

• ChemBase ID: 289432
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: COC(=O)c1cc2c(cc1)c(Cl)ccn2
• Canonical SMILES: COC(=O)c1ccc2c(c1)nccc2Cl
• InChI: InChI=1S/C11H8ClNO2/c1-15-11(14)7-2-3-8-9(12)4-5-13-10(8)6-7/h2-6H,1H3
• InChIKey: QUCTXYQKZCLAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloroquinoline-7-carboxylate
• IUPAC Traditional name: methyl 4-chloroquinoline-7-carboxylate
• Synonyms: Methyl 4-chloroquinoline-7-carboxylate

Database IDs

• CAS Number: 178984-69-5
• PubChem SID: 180674963
• PubChem CID: 21708520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7381623
• LogD (pH = 7.4): 2.7384188
• Log P: 2.7384222
• Molar Refractivity: 56.8094 cm^3
• Polarizability: 23.237452 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%