2,6,7-trimethylquinoline

• ChemBase ID: 806646
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: c1(cc2c(cc1C)ccc(n2)C)C
• Canonical SMILES: Cc1ccc2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C12H13N/c1-8-6-11-5-4-10(3)13-12(11)7-9(8)2/h4-7H,1-3H3
• InChIKey: MMRWJFACJFPXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,7-trimethylquinoline
• IUPAC Traditional name: 2,6,7-trimethylquinoline
• Synonyms: 2,6,7-TRIMETHYLQUINOLINE

Database IDs

• CAS Number: 72681-37-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9015822
• LogD (pH = 7.4): 3.2811284
• Log P: 3.2891135
• Molar Refractivity: 54.6532 cm^3
• Polarizability: 22.361647 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%