1-ethyl-1-methyl-1λ4-piperidin-3-yl 2-hydroxy-2,2-diphenylacetate hydrobromide

• ChemBase ID: 153498
• Molecular Formular: C22H29BrNO3
• Molecular Mass: 435.37456
• Monoisotopic Mass: 434.13308079
• SMILES: CC[N]1(CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O)C.Br
• Canonical SMILES: CC[N]1(C)CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O.Br
• InChI: InChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H
• InChIKey: PRMDDJWOUVPRIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-methyl-1λ^4-piperidin-3-yl 2-hydroxy-2,2-diphenylacetate hydrobromide
• IUPAC Traditional name: 1-ethyl-1-methyl-1λ^4-piperidin-3-yl 2-hydroxy-2,2-diphenylacetate hydrobromide
• Synonyms: Benzilic acid 1-ethylpiperidin-3-yl ester methobromide; Pipenzolate bromide

Database IDs

• CAS Number: 125-51-9
• EC Number: 204-741-2
• MDL Number: MFCD00079275
• PubChem SID: 162247637; 24898645
• PubChem CID: 16219868

CALCULATED PROPERTIES

• Acid pKa: 11.048733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62170124
• LogD (pH = 7.4): -0.6217974
• Log P: -0.6217
• Molar Refractivity: 114.1437 cm^3
• Polarizability: 40.447376 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: TN5425000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Ignition Residue: ≤0.1%
• Impurities: ≤0.0005% Phosphorus (P); ≤0.1% Insoluble matter
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.005%; Cu: ≤0.0005%; Fe: ≤0.002%; K: ≤0.005%; Mg: ≤0.001%; Na: ≤0.01%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: sulfate (SO42-): ≤0.05%
• Product Line: BioXtra
• Linear Formula: C22H28NO3Br