(2H3)methyl[2-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 161992
• Molecular Formular: C8H12N2
• Molecular Mass: 136.19428
• Monoisotopic Mass: 136.10004839
• SMILES: c1cnc(cc1)CCNC
• Canonical SMILES: CNCCc1ccccn1
• InChI: InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
• InChIKey: UUQMNUMQCIQDMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl[2-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: (^2H₃)methyl[2-(pyridin-2-yl)ethyl]amine
• Synonyms: N-(Methyl-d3)-2-pyridineethanamine Dihydrochloride; 2-[2-(Methyl-d3-amino)ethyl]pyridine Dihydrochloride; [2-(2-Pyridyl)ethyl]methyl-d3-amine; Betahistine-d3 Dihydrochloride(See H456152); N-(Methyl-d3)-2-pyridineethanamine; 2-[β-(Methyl-d3)aminoethyl]pyridine; 2-[2-(Methyl-d3)aminoethyl]pyridine; Betahistine; N-(Methyl-d3)-N-[2-(pyridin-2-yl)ethyl]amine; NSC 42617-d3; Y-G 14-d3; [2-(2-Pyridyl)ethyl](methyl-d3)amine; β-Histine-d3See B324002

Database IDs

• CAS Number: 244094-72-2; 244094-70-0
• PubChem SID: 162256127
• PubChem CID: 45038327

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5812378
• LogD (pH = 7.4): -1.6845183
• Log P: 0.63240683
• Molar Refractivity: 41.3263 cm^3
• Polarizability: 16.420546 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Pale-Yellow Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B324002

Labelled Betahistine, which is most commonly used to treat the symptoms of Ménière's disease and vertigo. Vasodilator.

Toronto Research Chemicals - H456152

It is used in the treatment of Meniere's disease.

REFERENCES

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• Keller, P., et al.: Bioorg. Med. Chem., 8, 1213 (2000)
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• Han, X., et al.: Bioorg. Med. Chem. Lett., 15, 3870 (2000)
• Aantaa, E., et al.: Ann. Clin. Res., 8, 284 (1976)
• Arrang, J., et al.: Nature, 302, 832 (1976)
• Arrang, J., et al.: Eur. J. Pharmacol., 111, 73 (1976)
• Betts, T., et al.: Br. J. Clin. Pharmacol., 32, 455 (1976)
• Borel, L., et al.: Brain, 125, 880 (1976)