1-methyl-4-phenylpiperidin-4-ol

• ChemBase ID: 173813
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: C1CC(CCN1C)(c1ccccc1)O
• Canonical SMILES: CN1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C12H17NO/c1-13-9-7-12(14,8-10-13)11-5-3-2-4-6-11/h2-6,14H,7-10H2,1H3
• InChIKey: JVMCZMQYJIRKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenylpiperidin-4-ol
• IUPAC Traditional name: 1-methyl-4-phenylpiperidin-4-ol
• Synonyms: 1-methyl-4-phenylpiperidin-4-ol; 4-Phenyl-1-methyl-4-piperidinol; IK 4; 1-Methyl-4-phenyl-4-piperidinol; 1-METHYL-4-PHENYL-PIPERIDIN-4-OL

Database IDs

• CAS Number: 4972-68-3
• MDL Number: MFCD00464382
• PubChem SID: 164229723
• PubChem CID: 78670

CALCULATED PROPERTIES

• Acid pKa: 13.999203
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.748746
• LogD (pH = 7.4): -0.004221311
• Log P: 1.1564709
• Molar Refractivity: 58.2146 cm^3
• Polarizability: 22.806229 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 109-112°C; 111 - 113°C
• Hydrophobicity(logP): 1.152

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%; 98%

DETAILS

Toronto Research Chemicals - M312865

An intermediate of Meperidine (Pethidine) (M223900).

REFERENCES

• Langston, W., et al.: Science, 219, 979 (1983)
• Suzuki, S., et al.: Chem. Pharm. Bull., 34, 1340 (1983)
• Kronstand, R., et al.: J. Anal. Toxicol., 20, 512 (1983)