4-aminopyridine-3-carboxylic acid dihydrochloride

• ChemBase ID: 101664
• Molecular Formular: C6H8Cl2N2O2
• Molecular Mass: 211.04592
• Monoisotopic Mass: 209.99628287
• SMILES: c1(C(=O)O)c(N)ccnc1.Cl.Cl
• Canonical SMILES: OC(=O)c1cnccc1N.Cl.Cl
• InChI: InChI=1S/C6H6N2O2.2ClH/c7-5-1-2-8-3-4(5)6(9)10;;/h1-3H,(H2,7,8)(H,9,10);2*1H
• InChIKey: ZCKYJHVCJAUVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 4-aminopyridine-3-carboxylic acid dihydrochloride
• Synonyms: 4-Aminonicotinic acid dihydrochloride

Database IDs

• CAS Number: 1138011-19-4
• MDL Number: MFCD09951969
• PubChem SID: 162088860
• PubChem CID: 45594305

CALCULATED PROPERTIES

• Acid pKa: 2.8032649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.97986066
• LogD (pH = 7.4): -0.9914118
• Log P: -0.98058
• Molar Refractivity: 35.8577 cm^3
• Polarizability: 12.9561405 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%