methyl quinoline-5-carboxylate

• ChemBase ID: 253482
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(C(=O)OC)c2c(nccc2)ccc1
• Canonical SMILES: COC(=O)c1cccc2c1cccn2
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)9-4-2-6-10-8(9)5-3-7-12-10/h2-7H,1H3
• InChIKey: JQWVYSYQJRMDHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl quinoline-5-carboxylate
• IUPAC Traditional name: methyl quinoline-5-carboxylate
• Synonyms: methyl quinoline-5-carboxylate; Methyl 5-quinolinecarboxylate

Database IDs

• CAS Number: 16675-62-0
• MDL Number: MFCD06204270
• PubChem SID: 164309392
• PubChem CID: 12503486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.131168
• LogD (pH = 7.4): 2.134337
• Log P: 2.1343775
• Molar Refractivity: 52.0046 cm^3
• Polarizability: 21.378288 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.113

Product Information

• Purity: 95%; 97%