ethyl 2,7,8-trimethylquinoline-3-carboxylate

• ChemBase ID: 87884
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1c(c(cc2ccc(c(c12)C)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc2ccc(c(c2nc1C)C)C
• InChI: InChI=1S/C15H17NO2/c1-5-18-15(17)13-8-12-7-6-9(2)10(3)14(12)16-11(13)4/h6-8H,5H2,1-4H3
• InChIKey: UHUXLFRXMAMRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,7,8-trimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2,7,8-trimethylquinoline-3-carboxylate
• Synonyms: 2,7,8-Trimethyl-3-quinolinecarboxylic acid ethyl ester; Ethyl 2,7,8-trimethylquinoline-3-carboxylate; 2,7,8-TRIMETHYL-3-QUINOLINECARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 892874-89-4
• MDL Number: MFCD08437593
• PubChem SID: 162074924
• PubChem CID: 17039633

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6345623
• LogD (pH = 7.4): 3.6492083
• Log P: 3.6493983
• Molar Refractivity: 71.4271 cm^3
• Polarizability: 28.519917 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%