5,6-diaminopyridine-3-carboxylic acid

• ChemBase ID: 802225
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: n1cc(cc(c1N)N)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(c1)N)N
• InChI: InChI=1S/C6H7N3O2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,7H2,(H2,8,9)(H,10,11)
• InChIKey: AMUTYVGRCVFCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diaminopyridine-3-carboxylic acid
• IUPAC Traditional name: 5,6-diaminopyridine-3-carboxylic acid
• Synonyms: 5,6-DIAMINO-3-PYRIDINECARBOXYLIC ACID

Database IDs

• CAS Number: 267875-45-6

CALCULATED PROPERTIES

• Acid pKa: 2.6614194
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3300042
• LogD (pH = 7.4): -2.7235503
• Log P: -2.3235683
• Molar Refractivity: 40.8716 cm^3
• Polarizability: 14.128045 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%