1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methylpiperidin-1-ium bromide

• ChemBase ID: 155456
• Molecular Formular: C22H28BrNO3
• Molecular Mass: 434.36662
• Monoisotopic Mass: 433.12525576
• 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/q+1;/p-1
• InChIKey: XEDCWWFPZMHXCM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methylpiperidin-1-ium bromide
• IUPAC Traditional name: 1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methylpiperidin-1-ium bromide
• Synonyms: Benzilic acid 1-ethylpiperidin-3-yl ester methobromide; Pipenzolate bromide; pipenzolate bromide

Database IDs

• CAS Number: 125-51-9
• EC Number: 204-741-2
• MDL Number: MFCD00079275
• PubChem SID: 24898949; 162249594
• PubChem CID: 657306

CALCULATED PROPERTIES

• Acid pKa: 11.047589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6178551
• LogD (pH = 7.4): -0.61602616
• Log P: -0.61787844
• 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

Physical Property

• Apperance: white powder

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

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: bromide
• Linear Formula: C22H28NO3Br