3-amino-5-nitropyridin-2-ol

• ChemBase ID: 804000
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: n1c(c(cc(c1)[N+](=O)[O-])N)O
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)N)O
• InChI: InChI=1S/C5H5N3O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,6H2,(H,7,9)
• InChIKey: WUMXEXOQVKMRQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-nitropyridin-2-ol
• IUPAC Traditional name: 3-amino-5-nitropyridin-2-ol
• Synonyms: 3-AMINO-2-HYDROXY-5-NITROPYRIDINE

Database IDs

• CAS Number: 5667-38-9

CALCULATED PROPERTIES

• Acid pKa: 9.905387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15750696
• LogD (pH = 7.4): 0.1561859
• Log P: 0.15752383
• Molar Refractivity: 37.2164 cm^3
• Polarizability: 13.221175 Å^3
• Polar Surface Area: 102.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%