1-(2-hydroxyethyl)piperidine-4-carbonitrile

• ChemBase ID: 294596
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N#CC1CCN(CCO)CC1
• Canonical SMILES: OCCN1CCC(CC1)C#N
• InChI: InChI=1S/C8H14N2O/c9-7-8-1-3-10(4-2-8)5-6-11/h8,11H,1-6H2
• InChIKey: GDPPKOWXZGFJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-(2-hydroxyethyl)piperidine-4-carbonitrile
• Synonyms: 1-(2-Hydroxyethyl)piperidine-4-carbonitrile

Database IDs

• CAS Number: 21168-73-0
• PubChem SID: 180680127
• PubChem CID: 13823155

CALCULATED PROPERTIES

• Acid pKa: 15.593246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9402947
• LogD (pH = 7.4): -1.1677097
• Log P: -0.36887303
• Molar Refractivity: 43.6416 cm^3
• Polarizability: 16.728573 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%