3-ethynylpyridin-2-ol

• ChemBase ID: 813991
• Molecular Formular: C7H5NO
• Molecular Mass: 119.1207
• Monoisotopic Mass: 119.03711379
• SMILES: n1c(c(ccc1)C#C)O
• Canonical SMILES: C#Cc1cccnc1O
• InChI: InChI=1S/C7H5NO/c1-2-6-4-3-5-8-7(6)9/h1,3-5H,(H,8,9)
• InChIKey: DYXYXOXAWBFIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethynylpyridin-2-ol
• IUPAC Traditional name: 3-ethynylpyridin-2-ol
• Synonyms: 3-ethynylpyridin-2-ol

Database IDs

• CAS Number: 142502-88-3

CALCULATED PROPERTIES

• Acid pKa: 10.927265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1972346
• LogD (pH = 7.4): 1.1971726
• Log P: 1.1973009
• Molar Refractivity: 31.3678 cm^3
• Polarizability: 12.614066 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%