ethyl 8-ethyl-2-methylquinoline-3-carboxylate

• ChemBase ID: 805337
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1c(c2c(cc1)cc(c(n2)C)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)c1cc2cccc(c2nc1C)CC
• InChI: InChI=1S/C15H17NO2/c1-4-11-7-6-8-12-9-13(15(17)18-5-2)10(3)16-14(11)12/h6-9H,4-5H2,1-3H3
• InChIKey: KVVVRICGINAPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-ethyl-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-ethyl-2-methylquinoline-3-carboxylate
• Synonyms: 8-ETHYL-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 948291-37-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5748298
• LogD (pH = 7.4): 3.5804732
• Log P: 3.5805457
• Molar Refractivity: 70.9869 cm^3
• Polarizability: 28.600683 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%