1-benzyl-4-hydroxypiperidine-4-carbonitrile

• ChemBase ID: 302026
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1ccc(cc1)CN1CCC(CC1)(C#N)O
• Canonical SMILES: N#CC1(O)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H16N2O/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,16H,6-10H2
• InChIKey: XQRLXUYZKZXSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-hydroxypiperidine-4-carbonitrile
• IUPAC Traditional name: 1-benzyl-4-hydroxypiperidine-4-carbonitrile
• Synonyms: 1-Benzyl-4-cyano-4-hydroxypiperidine; 1苄基-4-氰基-4-羟基哌啶

Database IDs

• CAS Number: 6094-60-6
• EC Number: 228-043-2
• MDL Number: MFCD00023752
• Beilstein Number: 476287

CALCULATED PROPERTIES

• Acid pKa: 12.145088
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1756772
• LogD (pH = 7.4): 0.5269819
• Log P: 0.9967815
• Molar Refractivity: 63.4287 cm^3
• Polarizability: 24.476261 Å^3
• Polar Surface Area: 47.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-99°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%