2-aminopyridine-3,5-dicarboxylic acid

• ChemBase ID: 816322
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: n1c(c(cc(c1)C(=O)O)C(=O)O)N
• Canonical SMILES: OC(=O)c1cnc(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H6N2O4/c8-5-4(7(12)13)1-3(2-9-5)6(10)11/h1-2H,(H2,8,9)(H,10,11)(H,12,13)
• InChIKey: IVLPFCOWTKBYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopyridine-3,5-dicarboxylic acid
• IUPAC Traditional name: 2-aminopyridine-3,5-dicarboxylic acid
• Synonyms: 2-AMINO-3,5-PYRIDINEDICARBOXYLIC ACID

Database IDs

• CAS Number: 89795-70-0

CALCULATED PROPERTIES

• Acid pKa: 2.7379994
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5144453
• LogD (pH = 7.4): -5.7314787
• Log P: -0.23837133
• Molar Refractivity: 43.4274 cm^3
• Polarizability: 15.447336 Å^3
• Polar Surface Area: 113.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%