methyl 2-chloroquinoline-6-carboxylate

• ChemBase ID: 288102
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: O=C(c1cc2ccc(Cl)nc2cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)ccc(n2)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-15-11(14)8-2-4-9-7(6-8)3-5-10(12)13-9/h2-6H,1H3
• InChIKey: UOUBEKSUNCCLDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloroquinoline-6-carboxylate
• IUPAC Traditional name: methyl 2-chloroquinoline-6-carboxylate
• Synonyms: Methyl 2-chloroquinoline-6-carboxylate

Database IDs

• CAS Number: 849807-09-6
• PubChem SID: 180673633
• PubChem CID: 56924381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.958598
• LogD (pH = 7.4): 2.9585993
• Log P: 2.9585993
• Molar Refractivity: 57.8707 cm^3
• Polarizability: 23.290133 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%