6-(3-aminophenyl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 114289
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: n1[nH]c(=O)ccc1c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C10H9N3O/c11-8-3-1-2-7(6-8)9-4-5-10(14)13-12-9/h1-6H,11H2,(H,13,14)
• InChIKey: UEEQRBYTUCRSIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-aminophenyl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-(3-aminophenyl)-2H-pyridazin-3-one
• Synonyms: 6-(3-aminophenyl)pyridazin-3(2{H})-one; 6-(3-aminophenyl)-2,3-dihydropyridazin-3-one

Database IDs

• CAS Number: 24912-36-5
• MDL Number: MFCD09881861
• PubChem SID: 162100607
• PubChem CID: 11344455

CALCULATED PROPERTIES

• Acid pKa: 10.34504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52463096
• LogD (pH = 7.4): 0.53044015
• Log P: 0.5309566
• Molar Refractivity: 55.4038 cm^3
• Polarizability: 19.787615 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Partition Coefficient: 1.407
• Hydrophobicity(logP): -0.27

Product Information

• Purity: 95%; 95+%