9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-phenylprop-2-enoate hydrochloride

• ChemBase ID: 160763
• Molecular Formular: C17H20ClNO3
• Molecular Mass: 321.7986
• Monoisotopic Mass: 321.11317119
• SMILES: Cl.O(C(=O)C(=C)c1ccccc1)C1CC2C3C(C(N2C)C1)O3
• Canonical SMILES: CN1C2CC(CC1C1C2O1)OC(=O)C(=C)c1ccccc1.Cl
• InChI: InChI=1S/C17H19NO3.ClH/c1-10(11-6-4-3-5-7-11)17(19)20-12-8-13-15-16(21-15)14(9-12)18(13)2;/h3-7,12-16H,1,8-9H2,2H3;1H
• InChIKey: QAVHVYYGPPOIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 2-phenylprop-2-enoate hydrochloride
• IUPAC Traditional name: 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 2-phenylprop-2-enoate hydrochloride
• Synonyms: α-Methylenebenzeneacetic Acid (1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl Ester Hydrochloride; Apohyoscine Hydrochloride; Aposcopolamin Hydrochloride; Aposcopolamine Hydrochloride SaltSee: A729000

Database IDs

• CAS Number: 890416-03-2
• PubChem SID: 162254898
• PubChem CID: 46780466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9592965
• LogD (pH = 7.4): 2.3142655
• Log P: 2.4561114
• Molar Refractivity: 77.75 cm^3
• Polarizability: 31.205334 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: White Solid
• Melting Point: 195-198°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A729005

A metabolite of Scopolamine.

REFERENCES

• Shutt, L., et al.: Anaesthesia, 34, 476 (1979)
• Hattori, M., et al.: Chem. Pharm. Bull., 33, 3838 (1979)
• Wada, S., et al.: Xenobiotica, 21, 1289 (1979)
• Dogterom, P., et al.: Drug Metab. Dispos., 21, 699 (1979)
• Spyridaki, M., et al.: J. Pharm. Biomed. A