4-amino-5-nitropyridin-2-ol

• ChemBase ID: 67259
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: c1(cc(c(cn1)[N+](=O)[O-])N)O
• Canonical SMILES: [O-][N+](=O)c1cnc(cc1N)O
• InChI: InChI=1S/C5H5N3O3/c6-3-1-5(9)7-2-4(3)8(10)11/h1-2H,(H3,6,7,9)
• InChIKey: ZPJIDQYWANWLCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-nitropyridin-2-ol
• IUPAC Traditional name: 4-amino-5-nitropyridin-2-ol
• Synonyms: 4-Amino-5-nitro-2-pyridinol

Database IDs

• CAS Number: 99479-77-3
• MDL Number: MFCD11040284
• PubChem SID: 162032995
• PubChem CID: 13520933

CALCULATED PROPERTIES

• Acid pKa: 9.169607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8073743
• LogD (pH = 7.4): 0.8003034
• Log P: 0.80752385
• Molar Refractivity: 37.2164 cm^3
• Polarizability: 13.217569 Å^3
• Polar Surface Area: 102.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%