4-amino-3-nitropyridin-2-ol

• ChemBase ID: 77745
• Molecular Formular: C5H5N3O3
• Molecular Mass: 155.1115
• Monoisotopic Mass: 155.03309104
• SMILES: n1c(c(c(cc1)N)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(N)ccnc1O
• InChI: InChI=1S/C5H5N3O3/c6-3-1-2-7-5(9)4(3)8(10)11/h1-2H,(H3,6,7,9)
• InChIKey: RGLDNSAKBSIEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-nitropyridin-2-ol
• IUPAC Traditional name: 4-amino-3-nitropyridin-2-ol
• Synonyms: 4-Amino-3-nitropyridin-2-ol; 4-Amino-2-hydroxy-3-nitropyridine

Database IDs

• MDL Number: MFCD09835264
• PubChem SID: 162042614
• PubChem CID: 14775563

CALCULATED PROPERTIES

• Acid pKa: 8.639056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8072123
• LogD (pH = 7.4): 0.783599
• Log P: 0.80752385
• Molar Refractivity: 38.2206 cm^3
• Polarizability: 13.220378 Å^3
• Polar Surface Area: 104.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant