ethyl 2,5,8-trimethylquinoline-3-carboxylate

• ChemBase ID: 805010
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1c(c2c(c(c1)C)cc(c(n2)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc2c(C)ccc(c2nc1C)C
• InChI: InChI=1S/C15H17NO2/c1-5-18-15(17)13-8-12-9(2)6-7-10(3)14(12)16-11(13)4/h6-8H,5H2,1-4H3
• InChIKey: LWYDEFRJMPFNGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,5,8-trimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2,5,8-trimethylquinoline-3-carboxylate
• Synonyms: 2,5,8-TRIMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 110139-48-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6330435
• LogD (pH = 7.4): 3.6491885
• Log P: 3.6493983
• Molar Refractivity: 71.4271 cm^3
• Polarizability: 28.520275 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%