8-ethyl-2-methylquinoline

• ChemBase ID: 805335
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: c1c(c2c(cc1)ccc(n2)C)CC
• Canonical SMILES: CCc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C12H13N/c1-3-10-5-4-6-11-8-7-9(2)13-12(10)11/h4-8H,3H2,1-2H3
• InChIKey: ZPVSAUSAHRIAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-ethyl-2-methylquinoline
• IUPAC Traditional name: 8-ethyl-2-methylquinoline
• Synonyms: 8-ETHYL-2-METHYLQUINOLINE

Database IDs

• CAS Number: 72804-93-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.065399
• LogD (pH = 7.4): 3.2179089
• Log P: 3.2202606
• Molar Refractivity: 54.213 cm^3
• Polarizability: 22.448189 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%