(1R,3S,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid

• ChemBase ID: 137482
• Molecular Formular: C22H29NO4S
• Molecular Mass: 403.53496
• Monoisotopic Mass: 403.18172941
• SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CN1[C@@H]2CC[C@H]1C[C@H](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)/t18-,19+,20+
• InChIKey: CPFJLLXFNPCTDW-BWSPSPBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid
• IUPAC Traditional name: (1R,3S,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid
• Synonyms: Benztropine methanesulfonate; Benztropine mesylate; Benztropine methanesulfonate salt; Benztropine mesylate salt; 苯托品 甲磺酸酯; 苯扎托品 甲磺酸酯; 苯托品 甲磺酸盐; 苯扎托品 甲磺酸盐

Database IDs

• CAS Number: 132-17-2
• EC Number: 205-048-8
• MDL Number: MFCD00074784
• PubChem SID: 162231744
• PubChem CID: 3246155

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: H2O: soluble50 mg/mL (Solutions may be stored for several weeks at 4°C.)
• Apperance: powder
• Melting Point: 135 °C(lit.)

Safety Information

• RTECS: YM3150000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

Product Information

• Purity: ≥99% (TLC); 95%; 98%
• Linear Formula: C21H25NO · CH3SO3H
• Empirical Formula (Hill Notation): C21H25NO

DETAILS

Sigma Aldrich - B8262

Biochem/physiol Actions
Muscarinic acetylcholine receptor antagonist; inhibits the dopamine transporter.