2,3,6-trimethylpyridine

• ChemBase ID: 108318
• Molecular Formular: C8H11N
• Molecular Mass: 121.17964
• Monoisotopic Mass: 121.08914936
• SMILES: Cc1ccc(C)c(C)n1
• Canonical SMILES: Cc1ccc(c(n1)C)C
• InChI: InChI=1S/C8H11N/c1-6-4-5-7(2)9-8(6)3/h4-5H,1-3H3
• InChIKey: UTBIMNXEDGNJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethylpyridine
• IUPAC Traditional name: pyridine, trimethyl-
• Synonyms: 2,3,6-COLLIDINE

Database IDs

• CAS Number: 1462-84-6
• PubChem SID: 162094201
• PubChem CID: 15100

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.22169122
• LogD (pH = 7.4): 1.4113039
• Log P: 1.5317351
• Molar Refractivity: 38.125298 cm^3
• Polarizability: 14.742279 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206908

MP Biomedicals Rare Chemical collection