8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate hydrobromide

• ChemBase ID: 108535
• Molecular Formular: C17H24BrNO3
• Molecular Mass: 370.28136
• Monoisotopic Mass: 369.09395563
• SMILES: Br.CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C.Br
• InChI: InChI=1S/C17H23NO3.BrH/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;/h2-6,13-16,19H,7-11H2,1H3;1H
• InChIKey: VZDNSFSBCMCXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate hydrobromide
• IUPAC Traditional name: @hyoscyamine hydrobromide
• Synonyms: HYOSCYAMINE HYDROBROMIDE

Database IDs

• CAS Number: 306-03-6
• EC Number: 206-174-6
• PubChem SID: 162094153
• PubChem CID: 20733

CALCULATED PROPERTIES

• Acid pKa: 15.1457405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7801015
• LogD (pH = 7.4): -0.40574417
• Log P: 1.571241
• Molar Refractivity: 80.8164 cm^3
• Polarizability: 32.034832 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• Risk Statements: R:26/28
• Safety Statements: S:24-45

DETAILS

MP Biomedicals - 05207727

MP Biomedicals Rare Chemical collection