1-(4-methylpyridin-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 55125
• Molecular Formular: C8H14Cl2N2
• Molecular Mass: 209.11616
• Monoisotopic Mass: 208.05340382
• SMILES: c1cnc(cc1C)C(N)C.Cl.Cl
• Canonical SMILES: Cc1ccnc(c1)C(N)C.Cl.Cl
• InChI: InChI=1S/C8H12N2.2ClH/c1-6-3-4-10-8(5-6)7(2)9;;/h3-5,7H,9H2,1-2H3;2*1H
• InChIKey: PSMNLLYQCSNDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpyridin-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(4-methylpyridin-2-yl)ethanamine dihydrochloride
• Synonyms: [1-(4-Methylpyridin-2-yl)ethyl]amine dihydrochloride

Database IDs

• CAS Number: 58088-63-4
• MDL Number: MFCD09997882
• PubChem SID: 162059888
• PubChem CID: 53407138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7954209
• LogD (pH = 7.4): -0.34459385
• Log P: 1.0449994
• Molar Refractivity: 41.3874 cm^3
• Polarizability: 16.41597 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false