ethyl 6-ethyl-2-methylquinoline-3-carboxylate

• ChemBase ID: 806638
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1cc2c(cc1CC)cc(c(n2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2cc(CC)ccc2nc1C
• InChI: InChI=1S/C15H17NO2/c1-4-11-6-7-14-12(8-11)9-13(10(3)16-14)15(17)18-5-2/h6-9H,4-5H2,1-3H3
• InChIKey: ZCSLMAZHOOCIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-ethyl-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-ethyl-2-methylquinoline-3-carboxylate
• Synonyms: 6-ETHYL-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 892874-68-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5725398
• LogD (pH = 7.4): 3.5804439
• Log P: 3.5805457
• Molar Refractivity: 70.9869 cm^3
• Polarizability: 28.599035 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%