9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide

• ChemBase ID: 103918
• Molecular Formular: C21H30BrNO4
• Molecular Mass: 440.3712
• Monoisotopic Mass: 439.13582045
• SMILES: [Br-].CCCC[N+]1(C)C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1
• Canonical SMILES: CCCC[N+]1(C)C2CC(CC1C1C2O1)OC(=O)C(c1ccccc1)CO.[Br-]
• InChI: InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1
• InChIKey: HOZOZZFCZRXYEK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide
• IUPAC Traditional name: 9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium bromide
• Synonyms: (-)-N-Butylscopolamine bromide; Hyoscine N-butyl bromide; (-)-SCOPOLAMINE n-BUTYL BROMIDE

Database IDs

• CAS Number: 149-64-4
• EC Number: 205-744-1
• PubChem SID: 162090969
• PubChem CID: 9889433

CALCULATED PROPERTIES

• Acid pKa: 15.14574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9434853
• LogD (pH = 7.4): -1.9434851
• Log P: -1.9434853
• Molar Refractivity: 109.5085 cm^3
• Polarizability: 39.308178 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: YM3500000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:20/21/22
• Safety Statements: S:25-36/37/39-45

DETAILS

MP Biomedicals - 02153561

A cholinergic antagonist.