2,5,8-trimethylquinoline

• ChemBase ID: 805008
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: c1c(c2c(c(c1)C)ccc(n2)C)C
• Canonical SMILES: Cc1ccc2c(n1)c(C)ccc2C
• InChI: InChI=1S/C12H13N/c1-8-4-5-9(2)12-11(8)7-6-10(3)13-12/h4-7H,1-3H3
• InChIKey: BAPDDVZQIJZBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8-trimethylquinoline
• IUPAC Traditional name: 2,5,8-trimethylquinoline
• Synonyms: 2,5,8-TRIMETHYLQUINOLINE

Database IDs

• CAS Number: 102871-69-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9435527
• LogD (pH = 7.4): 3.282389
• Log P: 3.2891135
• Molar Refractivity: 54.6532 cm^3
• Polarizability: 22.363592 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%