4-benzoylpiperidine hydrochloride

• ChemBase ID: 86135
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N1CCC(C(=O)c2ccccc2)CC1.Cl
• Canonical SMILES: O=C(c1ccccc1)C1CCNCC1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11;/h1-5,11,13H,6-9H2;1H
• InChIKey: NXYKIFZJQXOUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoylpiperidine hydrochloride
• IUPAC Traditional name: 4-benzoylpiperidine hydrochloride
• Synonyms: 4-Benzoylpiperidine hydrochloride; Phenyl(piperidin-4-yl)methanone hydrochloride; Phenyl 4-Piperidyl Ketone Hydrochloride; Phenyl(piperidin-4-yl)methanone hydrochloride; 4-Benzoylpiperidine hydrochloride; phenyl(4-piperidyl)methanone hydrochloride; 4-苯甲酰哌啶盐酸盐

Database IDs

• CAS Number: 25519-80-6
• MDL Number: MFCD00066982
• PubChem SID: 162073251
• PubChem CID: 2724437

CALCULATED PROPERTIES

• Acid pKa: 16.597427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5875865
• LogD (pH = 7.4): -0.9328064
• Log P: 1.6344712
• Molar Refractivity: 56.8924 cm^3
• Polarizability: 22.240158 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Warm Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 218 - 220°C; 223-225°C; 95-97°C
• Hydrophobicity(logP): 1.193

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%

DETAILS

Toronto Research Chemicals - B208700

A synthetic intermediate in the preparation of CNS depressants.

REFERENCES

• Duncan, R.L. Jr., et al.: J. Med. Chem., 13, 1, 1 (1970)
• Mizuno, A., et al.: Chem. Pharm. Bull., 47, 246 (1970)
• Wei, Z., et al.: J. Med. Chem., 43, 3895 (1970)