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

• ChemBase ID: 74099
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1cc(ccc1)CCO
• Canonical SMILES: OCCc1cccnc1
• InChI: InChI=1S/C7H9NO/c9-5-3-7-2-1-4-8-6-7/h1-2,4,6,9H,3,5H2
• InChIKey: YPWSASPSYAWQRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)ethan-1-ol
• IUPAC Traditional name: 3-pyridineethanol
• Synonyms: 2-(3-pyridyl)ethan-1-ol; 2-(pyridin-3-yl)ethan-1-ol; 2-(Pyridin-3-yl)ethan-1-ol; 3-(2-Hydroxyethyl)pyridine

Database IDs

• CAS Number: 6293-56-7
• MDL Number: MFCD00831047
• PubChem SID: 162039018
• PubChem CID: 80515

CALCULATED PROPERTIES

• Acid pKa: 15.793937
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.038305394
• LogD (pH = 7.4): 0.27253953
• Log P: 0.27688482
• Molar Refractivity: 35.472 cm^3
• Polarizability: 13.650238 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 176°C/15mm
• Hydrophobicity(logP): -0.164

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95%; 97%