5-ethynyl-2-methoxypyridine

• ChemBase ID: 52697
• Molecular Formular: C8H7NO
• Molecular Mass: 133.14728
• Monoisotopic Mass: 133.05276385
• SMILES: c1(cnc(cc1)OC)C#C
• Canonical SMILES: COc1ccc(cn1)C#C
• InChI: InChI=1S/C8H7NO/c1-3-7-4-5-8(10-2)9-6-7/h1,4-6H,2H3
• InChIKey: MQHVRXMDMIUWQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethynyl-2-methoxypyridine
• IUPAC Traditional name: 5-ethynyl-2-methoxypyridine
• Synonyms: 5-Ethynyl-2-methoxypyridine

Database IDs

• CAS Number: 663955-59-7
• MDL Number: MFCD10698135
• PubChem SID: 162057460
• PubChem CID: 21097348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3430966
• LogD (pH = 7.4): 1.3431937
• Log P: 1.343195
• Molar Refractivity: 35.8501 cm^3
• Polarizability: 14.524774 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 95%; 98%