1-[6-(aminomethyl)-2-methylpyridin-3-yl]ethan-1-one dihydrochloride

• ChemBase ID: 242602
• Molecular Formular: C9H14Cl2N2O
• Molecular Mass: 237.12626
• Monoisotopic Mass: 236.04831844
• SMILES: c1(c(nc(cc1)CN)C)C(=O)C.Cl.Cl
• Canonical SMILES: NCc1ccc(c(n1)C)C(=O)C.Cl.Cl
• InChI: InChI=1S/C9H12N2O.2ClH/c1-6-9(7(2)12)4-3-8(5-10)11-6;;/h3-4H,5,10H2,1-2H3;2*1H
• InChIKey: RGVRDWIFEXPRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(aminomethyl)-2-methylpyridin-3-yl]ethan-1-one dihydrochloride
• IUPAC Traditional name: 1-[6-(aminomethyl)-2-methylpyridin-3-yl]ethanone dihydrochloride
• Synonyms: 1-[6-(aminomethyl)-2-methylpyridin-3-yl]ethan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD22628351
• PubChem SID: 164298512
• PubChem CID: 71757052

CALCULATED PROPERTIES

• Acid pKa: 15.696981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9400198
• LogD (pH = 7.4): -1.2838414
• Log P: -0.3481686
• Molar Refractivity: 46.8466 cm^3
• Polarizability: 18.293888 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): -0.069

Product Information

• Purity: 95%