3-{1-[bis(2H3)methylamino]ethyl}phenyl N-ethyl-N-methylcarbamate

• ChemBase ID: 177580
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: c1cc(cc(c1)C(N(C)C)C)OC(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)Oc1cccc(c1)C(N(C)C)C)C
• InChI: InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3
• InChIKey: XSVMFMHYUFZWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[bis(^2H₃)methylamino]ethyl}phenyl N-ethyl-N-methylcarbamate
• IUPAC Traditional name: 3-{1-[bis(^2H₃)methylamino]ethyl}phenyl N-ethyl-N-methylcarbamate
• Synonyms: N-Ethyl-N-methylcarbamic Acid 3-[1-(Dimethylamino-d6)ethyl]phenyl Ester; Ethylmethylcarbamic Acid 3-[1-(Dimethylamino-d6)ethyl]phenyl Ester; rac Rivastigmine-d6

Database IDs

• PubChem SID: 164233490
• PubChem CID: 10729795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.7295023
• LogD (pH = 7.4): 0.9140339
• Log P: 2.4090931
• Molar Refractivity: 73.3706 cm^3
• Polarizability: 28.459812 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - R541002

Labelled rac Rivastigmine. A brain selective acetylcholinesterase inhibitor. Nootropic.

REFERENCES

• Rosler, M., et al.: Brit. Med. J., 318, 633 (1999)
• Enz, A., et al.: Prog. Brain Res., 98, 431 (1999)