5-amino-2,3-dihydropyridazin-3-one

• ChemBase ID: 160465
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: n1cc(cc(=O)[nH]1)N
• Canonical SMILES: Nc1cc(=O)[nH]nc1
• InChI: InChI=1S/C4H5N3O/c5-3-1-4(8)7-6-2-3/h1-2H,(H3,5,7,8)
• InChIKey: MJSOXUAUMZKRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-amino-2H-pyridazin-3-one
• Synonyms: 5-Aminopyridazin-3(2H)-one; NSC 114060; 5-Amino-3(2H)-pyridazinone; 5-amino-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 89033-30-7
• MDL Number: MFCD11520600
• PubChem SID: 162254600
• PubChem CID: 270901

CALCULATED PROPERTIES

• Acid pKa: 10.382827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4369873
• LogD (pH = 7.4): -1.437378
• Log P: -1.436978
• Molar Refractivity: 29.5858 cm^3
• Polarizability: 10.264828 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: White Solid
• Hydrophobicity(logP): -2.014

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - A628973

Agrochemical bioregulator.

REFERENCES

• Osner, W.M., et al.: J. Pharm. Sci., 52, 539 (1963)