methyl 2-chloroquinoline-3-carboxylate

• ChemBase ID: 50298
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(c(nc2c(c1)cccc2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2ccccc2nc1Cl
• InChI: InChI=1S/C11H8ClNO2/c1-15-11(14)8-6-7-4-2-3-5-9(7)13-10(8)12/h2-6H,1H3
• InChIKey: OVPJNOFBMQEIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloroquinoline-3-carboxylate
• IUPAC Traditional name: methyl 2-chloroquinoline-3-carboxylate
• Synonyms: Methyl 2-chloro-3-quinolinecarboxylate; methyl 2-chloroquinoline-3-carboxylate

Database IDs

• CAS Number: 16498-85-4
• MDL Number: MFCD06203870
• PubChem SID: 162055061
• PubChem CID: 10966076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.958599
• LogD (pH = 7.4): 2.9585993
• Log P: 2.9585993
• Molar Refractivity: 57.8707 cm^3
• Polarizability: 23.310242 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.453

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%