ethyl 2,6,7-trimethylquinoline-3-carboxylate

• ChemBase ID: 87883
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: n1c(c(cc2cc(c(cc12)C)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc2cc(C)c(cc2nc1C)C
• InChI: InChI=1S/C15H17NO2/c1-5-18-15(17)13-8-12-6-9(2)10(3)7-14(12)16-11(13)4/h6-8H,5H2,1-4H3
• InChIKey: PKWJEOYUFQXCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,6,7-trimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2,6,7-trimethylquinoline-3-carboxylate
• Synonyms: 2,6,7-TRIMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER; 2,6,7-Trimethylquinoline-3-carboxylic acid ethyl ester; Ethyl 2,6,7-trimethylquinoline-3-carboxylate

Database IDs

• CAS Number: 892874-87-2
• MDL Number: MFCD08437592
• PubChem SID: 162074923
• PubChem CID: 17039632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6299226
• LogD (pH = 7.4): 3.6491475
• Log P: 3.6493983
• Molar Refractivity: 71.4271 cm^3
• Polarizability: 28.518387 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%