2,3-diethyl 5,7-dimethylquinoline-2,3-dicarboxylate

• ChemBase ID: 805233
• Molecular Formular: C17H19NO4
• Molecular Mass: 301.33706
• Monoisotopic Mass: 301.13140809
• SMILES: c1(cc2c(c(c1)C)cc(c(n2)C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc2cc(C)cc(c2cc1C(=O)OCC)C
• InChI: InChI=1S/C17H19NO4/c1-5-21-16(19)13-9-12-11(4)7-10(3)8-14(12)18-15(13)17(20)22-6-2/h7-9H,5-6H2,1-4H3
• InChIKey: BHBOOGKHOSMXKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl 5,7-dimethylquinoline-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl 5,7-dimethylquinoline-2,3-dicarboxylate
• Synonyms: 5,7-DIMETHYLQUINOLINE-2,3-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 948293-92-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.064149
• LogD (pH = 7.4): 4.064163
• Log P: 4.064163
• Molar Refractivity: 83.2375 cm^3
• Polarizability: 33.00552 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%