3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid

• ChemBase ID: 103937
• Molecular Formular: C22H29NO4S
• Molecular Mass: 403.53496
• Monoisotopic Mass: 403.18172941
• SMILES: CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)
• InChIKey: CPFJLLXFNPCTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid
• IUPAC Traditional name: benztropine; methanesulfonic acid; @benztropine mesylate
• Synonyms: (3-endo)-3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane Methanesulfonate; Cogentin, Cogentinol; Benzotropine Mesylate; 3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid; 3-(Diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane methane sulfonate; Benztropine methanesulfonate; BENZTROPINE MESYLATE

Database IDs

• CAS Number: 132-17-2
• EC Number: 205-048-8
• MDL Number: MFCD12913998
• PubChem SID: 162090890
• PubChem CID: 238053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79359984
• LogD (pH = 7.4): 2.0576518
• Log P: 4.1854005
• Molar Refractivity: 94.2404 cm^3
• Polarizability: 37.30829 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; very slightly soluble in Ether; Water
• Apperance: White to off-white solid
• Melting Point: 134 - 135°C; 138-140°C
• Hydrophobicity(logP): 3.64

Safety Information

• Storage Condition: -20°C Freezer; Room Temperature (15-30°C)
• RTECS: YM3150000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02153626

Crystalline
Muscarinic receptor antagonist.

Toronto Research Chemicals - B207575

Used as an antiparkinsonian.

REFERENCES

• Hai, N., et al.: Int. J. Pharm., 357, 55 (2008)
• Sanderson, H., et al.: Toxicol. Lett., 187, 84 (2008)