1-(pyridin-2-yl)but-3-yn-1-ol

• ChemBase ID: 269299
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C(#C)CC(c1ncccc1)O
• Canonical SMILES: C#CCC(c1ccccn1)O
• InChI: InChI=1S/C9H9NO/c1-2-5-9(11)8-6-3-4-7-10-8/h1,3-4,6-7,9,11H,5H2
• InChIKey: NVDVCNWQHHSEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-2-yl)but-3-yn-1-ol
• IUPAC Traditional name: 1-(pyridin-2-yl)but-3-yn-1-ol
• Synonyms: 1-(pyridin-2-yl)but-3-yn-1-ol

Database IDs

• MDL Number: MFCD16698288
• PubChem SID: 164325209
• PubChem CID: 22498709

CALCULATED PROPERTIES

• Acid pKa: 13.473449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75100917
• LogD (pH = 7.4): 0.79776317
• Log P: 0.79839605
• Molar Refractivity: 42.2753 cm^3
• Polarizability: 16.31052 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.034

Product Information

• Purity: 95%