1,1-diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidin-1-ium bromide

• ChemBase ID: 161227
• Molecular Formular: C22H28BrNO3
• Molecular Mass: 434.36662
• Monoisotopic Mass: 433.12525576
• SMILES: C1C(C[N+](C1)(CC)CC)OC(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
• Canonical SMILES: CC[N+]1(CC)CCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O.[Br-]
• InChI: InChI=1S/C22H28NO3.BrH/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19;/h5-14,20,25H,3-4,15-17H2,1-2H3;1H/q+1;/p-1
• InChIKey: GGMMWVHTLAENAS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidin-1-ium bromide
• IUPAC Traditional name: 1,1-diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidin-1-ium bromide
• Synonyms: 1,1-Diethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]pyrrolidinium Bromide; 1-Ethyl-3-pyrrolidinyl Benzilate Ethylbromide; C.I. 379; Minelcin; Minelco; Minelsin; N-Ethyl-3-pyrrolidinyl benzilate ethylbromide; NSC 107530; Ortyn; Ortyn retard; PU 239; Partyn; Pirbenina; Portyn; Pyrbenine; Ulcoban; rac-Benzilonium Bromide

Database IDs

• CAS Number: 1050-48-2
• PubChem SID: 162255362
• PubChem CID: 66247

CALCULATED PROPERTIES

• Acid pKa: 11.047516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7784098
• LogD (pH = 7.4): -0.7765806
• Log P: -0.7784332
• Molar Refractivity: 114.2477 cm^3
• Polarizability: 40.447376 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Brown Solid
• Melting Point: 188-190°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B197000

An anticholinergic drug.

REFERENCES

• Attwood, D., et al.: J. Pharmacy Pharmacol., 28, 407 (1976)
• Kuhnert-Brandstaetter, M., et al.: Scientia Pharmaceutica, 46, 180 (1976)