1-benzyl-4-hydroxypiperidine-4-carbonitrile hydrochloride

• ChemBase ID: 89785
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: N1(CCC(CC1)(O)C#N)Cc1ccccc1.Cl
• Canonical SMILES: N#CC1(O)CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H16N2O.ClH/c14-11-13(16)6-8-15(9-7-13)10-12-4-2-1-3-5-12;/h1-5,16H,6-10H2;1H
• InChIKey: BFCODNKBFLYVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-hydroxypiperidine-4-carbonitrile hydrochloride
• IUPAC Traditional name: 1-benzyl-4-hydroxypiperidine-4-carbonitrile hydrochloride
• Synonyms: 1-Benzyl-4-cyano-4-hydroxypiperidine hydrochloride; 1-Benzyl-4-cyano-4-hydroxypiperidine hydrochloride; 1-Benzyl-4-hydroxyisonipecotonitrile hydrochloride; 1-Benzyl-4-hydroxypiperidine-4-carbonitrile hydrochloride 98%; 1-Benzyl-4-hydroxyisonipecotonitrile 盐酸盐; 1-苄基-4-氰基-4-羟基哌啶 盐酸盐

Database IDs

• CAS Number: 71617-20-4; 6094-60-6
• EC Number: 228-043-2
• MDL Number: MFCD00012836
• PubChem SID: 24851257; 162076641
• PubChem CID: 2723780

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: 175-177 °C (dec.)(lit.); 176(dec.)°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H16N2O · HCl

DETAILS

Sigma Aldrich - 187178

Packaging
1 g in glass bottle