ethyl 2-methylquinoline-6-carboxylate

• ChemBase ID: 287246
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: CCOC(=O)c1cc2c(cc1)nc(C)cc2
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C13H13NO2/c1-3-16-13(15)11-6-7-12-10(8-11)5-4-9(2)14-12/h4-8H,3H2,1-2H3
• InChIKey: WLKKUWXLOSMSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methylquinoline-6-carboxylate
• IUPAC Traditional name: ethyl 2-methylquinoline-6-carboxylate
• Synonyms: Ethyl 2-methylquinoline-6-carboxylate; 2-Methylquinoline-6-carboxylic acid ethyl ester

Database IDs

• CAS Number: 855763-77-8
• MDL Number: MFCD09879697
• PubChem SID: 180672777
• PubChem CID: 29949719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5692692
• LogD (pH = 7.4): 2.621841
• Log P: 2.6225555
• Molar Refractivity: 61.3447 cm^3
• Polarizability: 24.984577 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%