4-amino-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 77542
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1c(c2ccccc2)cc(c(=O)[nH]1)N
• Canonical SMILES: Nc1cc(n[nH]c1=O)c1ccccc1
• InChI: InChI=1S/C10H9N3O/c11-8-6-9(12-13-10(8)14)7-4-2-1-3-5-7/h1-6H,(H2,11,12)(H,13,14)
• InChIKey: ISERJFYDFGGWBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-amino-6-phenyl-2H-pyridazin-3-one
• Synonyms: 4-Amino-6-phenyl-2H-pyridazin-3-one; 4-amino-6-phenylpyridazin-3(2{H})-one

Database IDs

• CAS Number: 89868-06-4
• MDL Number: MFCD01364482
• PubChem SID: 162042414
• PubChem CID: 10559487

CALCULATED PROPERTIES

• Acid pKa: 10.112986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47584233
• LogD (pH = 7.4): 0.47513264
• Log P: 0.4758773
• Molar Refractivity: 54.3283 cm^3
• Polarizability: 19.782816 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.405

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%