4-amino-5-nitropyridazin-3-ol

• ChemBase ID: 291909
• Molecular Formular: C4H4N4O3
• Molecular Mass: 156.09956
• Monoisotopic Mass: 156.02834001
• SMILES: Nc1c(O)nncc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnnc(c1N)O
• InChI: InChI=1S/C4H4N4O3/c5-3-2(8(10)11)1-6-7-4(3)9/h1H,(H2,5,6)(H,7,9)
• InChIKey: ZLLZXWINJFUJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-nitropyridazin-3-ol
• IUPAC Traditional name: 4-amino-5-nitropyridazin-3-ol
• Synonyms: 4-Amino-5-nitropyridazin-3-ol

Database IDs

• CAS Number: 6381-47-1
• MDL Number: MFCD21648451
• PubChem SID: 180677440
• PubChem CID: 21818060

CALCULATED PROPERTIES

• Acid pKa: 7.245128
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.17987369
• LogD (pH = 7.4): -0.54835325
• Log P: -0.17224611
• Molar Refractivity: 37.0797 cm^3
• Polarizability: 12.443682 Å^3
• Polar Surface Area: 115.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%