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

• ChemBase ID: 104144
• Molecular Formular: C8H14Cl2N2
• Molecular Mass: 209.11616
• Monoisotopic Mass: 208.05340382
• SMILES: Cl.Cl.CNCCc1ccccn1
• Canonical SMILES: CNCCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C8H12N2.2ClH/c1-9-7-5-8-4-2-3-6-10-8;;/h2-4,6,9H,5,7H2,1H3;2*1H
• InChIKey: XVDFMHARQUBJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(pyridin-2-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: betahistine dihydrochloride
• Synonyms: N-methyl-2-(pyridin-2-yl)ethanamine dihydrochloride; BETAHISTINE; Methyl[2-(2-pyridyl)ethyl]amine dihydrochloride; Betahistine dihydrochloride; Betahistine 2HCl; N-methyl-N-(2-pyridin-2-ylethyl)amine dihydrochloride; N-甲基-2-吡啶乙胺 二盐酸盐; 倍他司丁 二盐酸盐

Database IDs

• CAS Number: 5579-84-0
• EC Number: 226-966-5
• MDL Number: MFCD00012813
• PubChem SID: 24891794; 162091415
• PubChem CID: 68643

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

• Hydrophobicity(logP): 0.082

Safety Information

• RTECS: UT2969000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: Histamine Receptor

Product Information

• Purity: 95%
• Salt Data: 2 HCl; 2HCl
• Empirical Formula (Hill Notation): C8H12N2 · 2HCl

DETAILS

MP Biomedicals - 02154852

(Methyl[2-(2-pyridyl)ethyl]amine) Dihydrochloride

Sigma Aldrich - B4638

Packaging
5 g in poly bottle