methyl 2-chloroquinoline-5-carboxylate

• ChemBase ID: 273904
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: n1c2c(c(C(=O)OC)ccc2)ccc1Cl
• Canonical SMILES: COC(=O)c1cccc2c1ccc(n2)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-15-11(14)8-3-2-4-9-7(8)5-6-10(12)13-9/h2-6H,1H3
• InChIKey: KDYIUQAXLBVZEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloroquinoline-5-carboxylate
• IUPAC Traditional name: methyl 2-chloroquinoline-5-carboxylate
• Synonyms: methyl 2-chloroquinoline-5-carboxylate

Database IDs

• MDL Number: MFCD14706029
• PubChem SID: 164329814
• PubChem CID: 54592965

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9585989
• LogD (pH = 7.4): 2.9585993
• Log P: 2.9585993
• Molar Refractivity: 57.8707 cm^3
• Polarizability: 23.293121 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.855

Product Information

• Purity: 95%