4-chloro-5-hydrazinyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 250238
• Molecular Formular: C4H5ClN4O
• Molecular Mass: 160.5617
• Monoisotopic Mass: 160.01518848
• SMILES: c1(c(cn[nH]c1=O)NN)Cl
• Canonical SMILES: NNc1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C4H5ClN4O/c5-3-2(8-6)1-7-9-4(3)10/h1H,6H2,(H2,8,9,10)
• InChIKey: OIGROUYSAFLMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-hydrazinyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-5-hydrazinyl-2H-pyridazin-3-one
• Synonyms: 4-chloro-5-hydrazinopyridazin-3(2H)-one

Database IDs

• CAS Number: 6959-56-4
• MDL Number: MFCD00233973
• PubChem SID: 164306148
• PubChem CID: 248667

CALCULATED PROPERTIES

• Acid pKa: 9.034748
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0223573
• LogD (pH = 7.4): -0.97048897
• Log P: -0.96084774
• Molar Refractivity: 49.354 cm^3
• Polarizability: 13.643268 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.289

Product Information

• Purity: 95%