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

• ChemBase ID: 249121
• Molecular Formular: C9H14Cl2N2O2
• Molecular Mass: 253.12566
• Monoisotopic Mass: 252.04323306
• SMILES: c1(c(nc(cc1)CN)CC)C(=O)O.Cl.Cl
• Canonical SMILES: CCc1nc(CN)ccc1C(=O)O.Cl.Cl
• InChI: InChI=1S/C9H12N2O2.2ClH/c1-2-8-7(9(12)13)4-3-6(5-10)11-8;;/h3-4H,2,5,10H2,1H3,(H,12,13);2*1H
• InChIKey: CATRHQYTGARAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164305031
• PubChem CID: 71758671

CALCULATED PROPERTIES

• Acid pKa: 3.4480326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8131382
• LogD (pH = 7.4): -1.8356328
• Log P: -1.8116611
• Molar Refractivity: 48.3269 cm^3
• Polarizability: 18.739834 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -2.391

Product Information

• Purity: 95%