1-(4-tert-butylphenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one

• ChemBase ID: 163213
• Molecular Formular: C19H29NO2
• Molecular Mass: 303.43906
• Monoisotopic Mass: 303.21982917
• SMILES: OC1CCN(CC1)CCCC(=O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: OC1CCN(CC1)CCCC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H29NO2/c1-19(2,3)16-8-6-15(7-9-16)18(22)5-4-12-20-13-10-17(21)11-14-20/h6-9,17,21H,4-5,10-14H2,1-3H3
• InChIKey: HUFTWIJFTZKVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one
• Synonyms: 1-[4-(1,1-Dimethylethyl)phenyl]-4-(4-hydroxy-1-piperidinyl)-1-butanone; 1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine; 1-[3-(4-tert-Butylbenzoyl)propyl]-4-hydroxypiperidine; 1-[3-(4-叔丁基苯甲酰基)丙基]-4-羟基哌啶

Database IDs

• CAS Number: 97928-18-2
• MDL Number: MFCD09753739
• PubChem SID: 162257348
• PubChem CID: 20261595

CALCULATED PROPERTIES

• Acid pKa: 15.156628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13031413
• LogD (pH = 7.4): 1.9037694
• Log P: 2.8111815
• Molar Refractivity: 91.7344 cm^3
• Polarizability: 35.669743 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White to Tan Solid
• Melting Point: 70-73°C

Safety Information

• Storage Condition: Refrigerator
• 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-P501

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - B690390

Ebastine intermediate.

REFERENCES

• Vincent, J., et al.: Brit. J. Clin. Pharmacol., 26, 497 (1988)