6-(aminomethyl)-2-methylpyridine-3-carboxylic acid dihydrochloride

• ChemBase ID: 244940
• Molecular Formular: C8H12Cl2N2O2
• Molecular Mass: 239.09908
• Monoisotopic Mass: 238.02758299
• SMILES: c1(c(nc(cc1)CN)C)C(=O)O.Cl.Cl
• Canonical SMILES: NCc1ccc(c(n1)C)C(=O)O.Cl.Cl
• InChI: InChI=1S/C8H10N2O2.2ClH/c1-5-7(8(11)12)3-2-6(4-9)10-5;;/h2-3H,4,9H2,1H3,(H,11,12);2*1H
• InChIKey: PMSPFFGTEZKYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(aminomethyl)-2-methylpyridine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 6-(aminomethyl)-2-methylpyridine-3-carboxylic acid dihydrochloride
• Synonyms: 6-(aminomethyl)-2-methylpyridine-3-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD23144015
• PubChem SID: 164300850
• PubChem CID: 71757623

CALCULATED PROPERTIES

• Acid pKa: 1.4872035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5170035
• LogD (pH = 7.4): -2.5360053
• Log P: -2.513229
• Molar Refractivity: 43.7 cm^3
• Polarizability: 16.90641 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -2.32

Product Information

• Purity: 95%