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

• ChemBase ID: 161975
• Molecular Formular: C8H13ClN2
• Molecular Mass: 172.65522
• Monoisotopic Mass: 172.07672611
• SMILES: c1cnc(cc1)CCNC.Cl
• Canonical SMILES: CNCCc1ccccn1.Cl
• InChI: InChI=1S/C8H12N2.ClH/c1-9-7-5-8-4-2-3-6-10-8;/h2-4,6,9H,5,7H2,1H3;1H
• InChIKey: PIIWYFURBFSHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(pyridin-2-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: betahistine hydrochloride
• Synonyms: N-(Methyl-d3)-2-pyridineethanamine Hydrochloride; 2-[2-(Methylamino)ethyl]pyridine Hydrochloride; [2-(2-Pyridyl)ethyl]methylamine Hydrochloride; Betahistine Hydrochloride

Database IDs

• CAS Number: 15430-48-5
• PubChem SID: 162256110
• PubChem CID: 203875

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: 16.420544 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

Safety Information

• Storage Condition: Hygroscopic, Store under Inert atmosphere Refrigerator

DETAILS

Toronto Research Chemicals - B324000

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

REFERENCES

• Gilligan, P., et al.: J. Med. Chem., 43, 1641 (2000)
• Keller, P., et al.: Bioorg. Med. Chem., 8, 1213 (2000)
• Hauger, R., et al.: Pharmacol. Rev., 55, 21 (2000)
• Han, X., et al.: Bioorg. Med. Chem. Lett., 15, 3870 (2000)