6-aminopyridazin-3-ol

• ChemBase ID: 114467
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: n1nc(ccc1N)O
• Canonical SMILES: Nc1ccc(nn1)O
• InChI: InChI=1S/C4H5N3O/c5-3-1-2-4(8)7-6-3/h1-2H,(H2,5,6)(H,7,8)
• InChIKey: MMZLICVOTDAZOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-aminopyridazin-3-ol
• IUPAC Traditional name: 6-aminopyridazin-3-ol
• Synonyms: 6-aminopyridazin-3-ol

Database IDs

• CAS Number: 57041-95-9
• MDL Number: MFCD01646098
• PubChem SID: 162099590
• PubChem CID: 1201445

CALCULATED PROPERTIES

• Acid pKa: 9.225599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17351319
• LogD (pH = 7.4): -0.17421368
• Log P: -0.16777278
• Molar Refractivity: 31.0727 cm^3
• Polarizability: 10.349646 Å^3
• Polar Surface Area: 72.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.742

Product Information

• Purity: 95%