2,7,8-trimethylquinoline

• ChemBase ID: 806647
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: c1(c(c2c(cc1)ccc(n2)C)C)C
• Canonical SMILES: Cc1ccc2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C12H13N/c1-8-4-6-11-7-5-9(2)13-12(11)10(8)3/h4-7H,1-3H3
• InChIKey: OQMCEPGEODDVJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,8-trimethylquinoline
• IUPAC Traditional name: 2,7,8-trimethylquinoline
• Synonyms: 2,7,8-TRIMETHYLQUINOLINE

Database IDs

• CAS Number: 102871-68-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9659824
• LogD (pH = 7.4): 3.2830122
• Log P: 3.2891135
• Molar Refractivity: 54.6532 cm^3
• Polarizability: 22.363214 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%