{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium bromide

• ChemBase ID: 104466
• Molecular Formular: C21H34BrNO3
• Molecular Mass: 428.40356
• Monoisotopic Mass: 427.17220595
• SMILES: [Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)c1ccccc1
• 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/q+1;/p-1
• InChIKey: UKLQXHUGTKWPSR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium bromide
• IUPAC Traditional name: spasmophen bromide
• Synonyms: 2-[(Cyclohexylhydroxyphenyl-acetyl)oxy]-N,N-diethyl-N-ethylethanaminium bromide; OXYPHENONIUM BROMIDE

Database IDs

• CAS Number: 50-10-2
• EC Number: 200-010-7
• PubChem SID: 162091541
• PubChem CID: 5748

CALCULATED PROPERTIES

• Acid pKa: 11.534559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19809766
• LogD (pH = 7.4): -0.19750074
• Log P: -0.19810529
• 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

Physical Property

• Melting Point: 189-194 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BP7625000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 02156027

Crystalline