4-phenylpiperidine-4-carbonitrile hydrochloride

• ChemBase ID: 61949
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: N1CCC(CC1)(C#N)c1ccccc1.Cl
• Canonical SMILES: N#CC1(CCNCC1)c1ccccc1.Cl
• InChI: InChI=1S/C12H14N2.ClH/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11;/h1-5,14H,6-9H2;1H
• InChIKey: CQPHZBOPSZGTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylpiperidine-4-carbonitrile hydrochloride
• IUPAC Traditional name: 4-phenylpiperidine-4-carbonitrile hydrochloride
• Synonyms: 4-Phenyl-4-piperidinecarbonitrile hydrochloride; 4-Cyano-4-phenylpiperidine hydrochloride; 4-Phenylpiperidine-4-carbonitrile hydrochloride; 4-Cyano-4-phenylpiperidine hydrochloride; 4-Cyano-4-phenylpiperidine hydrochloride; 4-Phenylpiperidine-4-carbonitrile hydrochloride; 4-苯基-4-哌啶腈 盐酸盐; 4-氰基-4-苯基哌嗪 盐酸盐; 4-氰-4-苯基哌啶.盐酸盐

Database IDs

• CAS Number: 51304-58-6
• EC Number: 257-124-5
• MDL Number: MFCD00012775
• PubChem SID: 162027688; 24892998
• PubChem CID: 3084973

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4223261
• LogD (pH = 7.4): 0.029459115
• Log P: 1.6279993
• Molar Refractivity: 56.6506 cm^3
• Polarizability: 22.03326 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210 °C(lit.); 208-210°C; 210-214°C; 210-214°C

Safety Information

• Storage Warning: Harmful; TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H14N2 · HCl

DETAILS

Sigma Aldrich - C94408

Packaging
1 g in glass bottle
10 g in poly bottle
Application
Reactant for synthesis of:
• CCR5 antagonists derived at the N-terminal of the piperidine ring1
• Substituted piperidines as lignads of chemokine receptor 5 and inhibitors of HIV-12
• Functionalized nitrogen heterocycles by radical decarboxylation of β- and γ- amino acids3
• Benzovesamicol analogs as potential imaging probes for vesicular acetylcholine transporters4
• Neurotransmitter transporter inhibitors with activity at dopamine receptor sites5
• α1a Adrenoceptor-selective antagonists6