4-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile

• ChemBase ID: 43871
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: C1N(CCC(C1)CO)c1ccc(cc1)C#N
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C13H16N2O/c14-9-11-1-3-13(4-2-11)15-7-5-12(10-16)6-8-15/h1-4,12,16H,5-8,10H2
• InChIKey: FVDXAMHRFMBLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
• IUPAC Traditional name: 4-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
• Synonyms: 4-[4-(Hydroxymethyl)piperidin-1-yl]benzonitrile; 4-[4-(Hydroxymethyl)piperidino]benzenecarbonitrile

Database IDs

• CAS Number: 162997-46-8
• MDL Number: MFCD08689746
• PubChem SID: 162048634
• PubChem CID: 19391296

CALCULATED PROPERTIES

• Acid pKa: 15.467152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7152008
• LogD (pH = 7.4): 1.7160356
• Log P: 1.7160462
• Molar Refractivity: 64.7505 cm^3
• Polarizability: 24.23543 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%