3-{[3-(aminooxy)-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-olate hydrobromide

• ChemBase ID: 108530
• Molecular Formular: C17H25BrN2O4
• Molecular Mass: 401.2954
• Monoisotopic Mass: 400.09976929
• SMILES: Br.C[N+]1([O-])C2CCC1CC(C2)OC(=O)C(CON)c1ccccc1
• Canonical SMILES: NOCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2([O-])C.Br
• InChI: InChI=1S/C17H24N2O4.BrH/c1-19(21)13-7-8-14(19)10-15(9-13)23-17(20)16(11-22-18)12-5-3-2-4-6-12;/h2-6,13-16H,7-11,18H2,1H3;1H
• InChIKey: WGCMFYSTKGAUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(aminooxy)-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-olate hydrobromide
• IUPAC Traditional name: 3-{[3-(aminooxy)-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-8-olate hydrobromide
• Synonyms: ATROPINE AMINOXIDE HYDROBROMIDE

Database IDs

• PubChem SID: 162106166
• PubChem CID: 44135386

CALCULATED PROPERTIES

• Acid pKa: 19.657503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57966626
• LogD (pH = 7.4): 0.60260683
• Log P: 0.60290724
• Molar Refractivity: 86.931 cm^3
• Polarizability: 33.78719 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

DETAILS

MP Biomedicals - 05207706

MP Biomedicals Rare Chemical collection