3-(4-hydroxypiperidin-1-yl)propanenitrile

• ChemBase ID: 271870
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N#CCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCC#N
• InChI: InChI=1S/C8H14N2O/c9-4-1-5-10-6-2-8(11)3-7-10/h8,11H,1-3,5-7H2
• InChIKey: JTBAFYUTGVVDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxypiperidin-1-yl)propanenitrile
• IUPAC Traditional name: 3-(4-hydroxypiperidin-1-yl)propanenitrile
• Synonyms: 3-(4-hydroxypiperidin-1-yl)propanenitrile

Database IDs

• MDL Number: MFCD09746033
• PubChem SID: 164327780
• PubChem CID: 12725749

CALCULATED PROPERTIES

• Acid pKa: 15.179287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9988813
• LogD (pH = 7.4): -0.80824
• Log P: -0.71882606
• Molar Refractivity: 43.4757 cm^3
• Polarizability: 16.728573 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): -1.127

Product Information

• Purity: 95%