2-(4-hydroxypiperidin-1-yl)acetonitrile

• ChemBase ID: 240241
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N#CCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CC#N
• InChI: InChI=1S/C7H12N2O/c8-3-6-9-4-1-7(10)2-5-9/h7,10H,1-2,4-6H2
• InChIKey: XPOKDKWZEBTZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxypiperidin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-hydroxypiperidin-1-yl)acetonitrile
• Synonyms: 2-(4-hydroxypiperidin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD09745351
• PubChem SID: 164296151
• PubChem CID: 11105449

CALCULATED PROPERTIES

• Acid pKa: 15.179193
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.122593
• LogD (pH = 7.4): -0.9583909
• Log P: -0.95583874
• Molar Refractivity: 38.7763 cm^3
• Polarizability: 14.891897 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -1.328

Product Information

• Purity: 95%