6-(1H-imidazol-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 264932
• Molecular Formular: C7H6N4O
• Molecular Mass: 162.14874
• Monoisotopic Mass: 162.05416083
• SMILES: n1c(n2cncc2)ccc(=O)[nH]1
• Canonical SMILES: O=c1ccc(n[nH]1)n1cncc1
• InChI: InChI=1S/C7H6N4O/c12-7-2-1-6(9-10-7)11-4-3-8-5-11/h1-5H,(H,10,12)
• InChIKey: RQOGBYHTYBWDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-imidazol-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(imidazol-1-yl)-2H-pyridazin-3-one
• Synonyms: 6-(1H-imidazol-1-yl)-2,3-dihydropyridazin-3-one

Database IDs

• MDL Number: MFCD14705677
• PubChem SID: 164320842
• PubChem CID: 14551076

CALCULATED PROPERTIES

• Acid pKa: 10.13732
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8576632
• LogD (pH = 7.4): -0.83984137
• Log P: -0.8388925
• Molar Refractivity: 42.8213 cm^3
• Polarizability: 15.518584 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): -1.271

Product Information

• Purity: 95%