ethyl 6-chloro-2,8-dimethylquinoline-3-carboxylate

• ChemBase ID: 805273
• Molecular Formular: C14H14ClNO2
• Molecular Mass: 263.71946
• Monoisotopic Mass: 263.07130637
• SMILES: c1c(c2c(cc1Cl)cc(c(n2)C)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc2cc(Cl)cc(c2nc1C)C
• InChI: InChI=1S/C14H14ClNO2/c1-4-18-14(17)12-7-10-6-11(15)5-8(2)13(10)16-9(12)3/h5-7H,4H2,1-3H3
• InChIKey: RHNLYNLLYLFJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-2,8-dimethylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-2,8-dimethylquinoline-3-carboxylate
• Synonyms: 6-CHLORO-2,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 948289-32-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7392554
• LogD (pH = 7.4): 3.740012
• Log P: 3.7400217
• Molar Refractivity: 71.1907 cm^3
• Polarizability: 28.594181 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%