5-iodo-2,3-dihydropyridazin-3-one

• ChemBase ID: 287974
• Molecular Formular: C4H3IN2O
• Molecular Mass: 221.98389
• Monoisotopic Mass: 221.92901073
• SMILES: O=c1cc(I)cn[nH]1
• Canonical SMILES: Ic1cc(=O)[nH]nc1
• InChI: InChI=1S/C4H3IN2O/c5-3-1-4(8)7-6-2-3/h1-2H,(H,7,8)
• InChIKey: UZWMMCWOUBWROK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-iodo-2H-pyridazin-3-one
• Synonyms: 5-Iodo-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 825633-94-1
• PubChem SID: 180673505
• PubChem CID: 16638330

CALCULATED PROPERTIES

• Acid pKa: 9.401679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43266448
• LogD (pH = 7.4): 0.42890102
• Log P: 0.43271273
• Molar Refractivity: 39.3099 cm^3
• Polarizability: 14.44595 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%