2,3-diethyl 5-chloro-8-methylquinoline-2,3-dicarboxylate

• ChemBase ID: 805248
• Molecular Formular: C16H16ClNO4
• Molecular Mass: 321.75554
• Monoisotopic Mass: 321.07678568
• SMILES: c1c(c2c(c(c1)Cl)cc(c(n2)C(=O)OCC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc2c(C)ccc(c2cc1C(=O)OCC)Cl
• InChI: InChI=1S/C16H16ClNO4/c1-4-21-15(19)11-8-10-12(17)7-6-9(3)13(10)18-14(11)16(20)22-5-2/h6-8H,4-5H2,1-3H3
• InChIKey: QEKVMRPGZMRYHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diethyl 5-chloro-8-methylquinoline-2,3-dicarboxylate
• IUPAC Traditional name: 2,3-diethyl 5-chloro-8-methylquinoline-2,3-dicarboxylate
• Synonyms: 5-CHLORO-8-METHYLQUINOLINE-2,3-DICARBOXYLIC ACID DIETHYL ESTER

Database IDs

• CAS Number: 948294-21-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.154786
• LogD (pH = 7.4): 4.1547866
• Log P: 4.1547866
• Molar Refractivity: 83.0011 cm^3
• Polarizability: 33.134262 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%