2-ethynyl-4,5-dimethylpyridine

• ChemBase ID: 799148
• Molecular Formular: C9H9N
• Molecular Mass: 131.17446
• Monoisotopic Mass: 131.07349929
• SMILES: n1c(cc(c(c1)C)C)C#C
• Canonical SMILES: C#Cc1ncc(c(c1)C)C
• InChI: InChI=1S/C9H9N/c1-4-9-5-7(2)8(3)6-10-9/h1,5-6H,2-3H3
• InChIKey: DULFEJCGYNGYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-4,5-dimethylpyridine
• IUPAC Traditional name: 2-ethynyl-4,5-dimethylpyridine
• Synonyms: 2-ethynyl-4,5-dimethylpyridine

Database IDs

• CAS Number: 512197-95-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.241953
• LogD (pH = 7.4): 2.3180327
• Log P: 2.3191018
• Molar Refractivity: 38.7838 cm^3
• Polarizability: 15.55366 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%