6-bromo-3-ethyl-2-methylquinoline

• ChemBase ID: 795968
• Molecular Formular: C12H12BrN
• Molecular Mass: 250.13438
• Monoisotopic Mass: 249.01531139
• SMILES: c1cc2c(cc1Br)cc(c(n2)C)CC
• Canonical SMILES: CCc1cc2cc(Br)ccc2nc1C
• InChI: InChI=1S/C12H12BrN/c1-3-9-6-10-7-11(13)4-5-12(10)14-8(9)2/h4-7H,3H2,1-2H3
• InChIKey: QKJHWLXWAHVKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-ethyl-2-methylquinoline
• IUPAC Traditional name: 6-bromo-3-ethyl-2-methylquinoline
• Synonyms: Quinoline, 6-bromo-3-ethyl-2-methyl; 6-bromo-3-ethyl-2-methylquinoline

Database IDs

• CAS Number: 409346-90-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.941362
• LogD (pH = 7.4): 3.9883785
• Log P: 3.9890134
• Molar Refractivity: 61.8358 cm^3
• Polarizability: 24.96148 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%