1-(pyridin-3-yl)ethan-1-ol

• ChemBase ID: 73528
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1cc(ccc1)C(O)C
• Canonical SMILES: CC(c1cccnc1)O
• InChI: InChI=1S/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3
• InChIKey: QMDUEBURHKSKDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 1-(3-pyridyl)ethanol
• Synonyms: 1-(Pyridin-3-yl)ethan-1-ol; 1-Hydroxy-1-(pyridin-3-yl)ethane; 3-(1-Hydroxyethyl)pyridine; 1-(pyridin-3-yl)ethan-1-ol

Database IDs

• CAS Number: 4754-27-2
• MDL Number: MFCD01691686
• PubChem SID: 162038447
• PubChem CID: 101192

CALCULATED PROPERTIES

• Acid pKa: 14.535881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3471953
• LogD (pH = 7.4): 0.40401113
• Log P: 0.40479866
• Molar Refractivity: 35.1358 cm^3
• Polarizability: 13.722902 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.084

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95%