2-ethynylpyridin-4-ol

• ChemBase ID: 799183
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: n1c(cc(cc1)O)C#C
• Canonical SMILES: Oc1cc(ncc1)C#C
• InChI: InChI=1S/C7H5NO/c1-2-6-5-7(9)3-4-8-6/h1,3-5H,(H,8,9)
• InChIKey: AFXADXOEWYLBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynylpyridin-4-ol
• IUPAC Traditional name: 2-ethynylpyridin-4-ol
• Synonyms: 2-ethynylpyridin-4-ol

Database IDs

• CAS Number: 475057-86-4

CALCULATED PROPERTIES

• Acid pKa: 9.965631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9884684
• LogD (pH = 7.4): 0.9875325
• Log P: 0.98869365
• Molar Refractivity: 30.6823 cm^3
• Polarizability: 12.609488 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%