2,6-diaminopyridine-3-carboxylic acid

• ChemBase ID: 814918
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: OC(=O)c1ccc(nc1N)N
• Canonical SMILES: Nc1nc(N)ccc1C(=O)O
• InChI: InChI=1S/C6H7N3O2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11)(H4,7,8,9)
• InChIKey: YTJMLBGHXQRLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diaminopyridine-3-carboxylic acid
• IUPAC Traditional name: 2,6-diaminopyridine-3-carboxylic acid
• Synonyms: 2,6-diaminonicotinic acid

Database IDs

• CAS Number: 175155-53-0

CALCULATED PROPERTIES

• Acid pKa: 2.771444
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6262301
• LogD (pH = 7.4): -1.6504548
• Log P: -1.627278
• Molar Refractivity: 41.1851 cm^3
• Polarizability: 14.128209 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%