2-ethynyl-6-methoxypyridine

• ChemBase ID: 235732
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: n1c(OC)cccc1C#C
• Canonical SMILES: COc1cccc(n1)C#C
• InChI: InChI=1S/C8H7NO/c1-3-7-5-4-6-8(9-7)10-2/h1,4-6H,2H3
• InChIKey: JKYLJFFXJQWGTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-6-methoxypyridine
• IUPAC Traditional name: 2-ethynyl-6-methoxypyridine
• Synonyms: 2-ethynyl-6-methoxypyridine

Database IDs

• CAS Number: 512197-92-1
• MDL Number: MFCD11109683
• PubChem SID: 164291642
• PubChem CID: 9877376

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7289973
• LogD (pH = 7.4): 1.7290447
• Log P: 1.7290453
• Molar Refractivity: 35.4781 cm^3
• Polarizability: 14.528549 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%; 98%