2-[diethyl(methyl)amino]ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrobromide

• ChemBase ID: 155267
• Molecular Formular: C21H35BrNO3
• Molecular Mass: 429.4115
• Monoisotopic Mass: 428.18003099
• SMILES: CC[N](C)(CC)CCOC(=O)C(c1ccccc1)(C1CCCCC1)O.Br
• Canonical SMILES: CC[N](CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)(CC)C.Br
• InChI: InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H
• InChIKey: JKJFWDDPBNHJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[diethyl(methyl)amino]ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrobromide
• IUPAC Traditional name: 2-[diethyl(methyl)amino]ethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate hydrobromide
• Synonyms: 2-([Cyclohexylhydroxyphenylacetyl]oxy)-N,N-diethyl-N-methylethanaminium bromide; Oxyphenonium bromide

Database IDs

• CAS Number: 50-10-2
• EC Number: 200-010-7
• MDL Number: MFCD00050259
• PubChem SID: 24898019; 162249405
• PubChem CID: 16219805

CALCULATED PROPERTIES

• Acid pKa: 11.535695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5721004
• LogD (pH = 7.4): -0.57213175
• Log P: -0.5721
• Molar Refractivity: 112.6125 cm^3
• Polarizability: 40.06492 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280

Product Information

• Description: cationic
• Linear Formula: C21H34NO3Br