methyl quinoline-3-carboxylate

• ChemBase ID: 239982
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(C(=O)OC)cc2c(nc1)cccc2
• Canonical SMILES: COC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H9NO2/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9/h2-7H,1H3
• InChIKey: CWRATHCADZOYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl quinoline-3-carboxylate
• IUPAC Traditional name: METHYL3-quinolinecarboxylate
• Synonyms: methyl quinoline-3-carboxylate

Database IDs

• CAS Number: 53951-84-1
• MDL Number: MFCD03550859
• PubChem SID: 164295892
• PubChem CID: 257955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.133735
• LogD (pH = 7.4): 2.1343694
• Log P: 2.1343775
• Molar Refractivity: 52.0046 cm^3
• Polarizability: 21.377832 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%; 95+%