6-(4-aminophenyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase ID: 286632
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: N1=C(c2ccc(N)cc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)c1ccc(cc1)N
• InChI: InChI=1S/C10H11N3O/c11-8-3-1-7(2-4-8)9-5-6-10(14)13-12-9/h1-4H,5-6,11H2,(H,13,14)
• InChIKey: XMTUHSIIBGFSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-aminophenyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC Traditional name: 6-(4-aminophenyl)-4,5-dihydro-2H-pyridazin-3-one
• Synonyms: 6-(4-aminophenyl)-2,3,4,5-tetrahydropyridazin-3-one

Database IDs

• MDL Number: MFCD00266152
• PubChem SID: 180672163
• PubChem CID: 676750

CALCULATED PROPERTIES

• Acid pKa: 11.796909
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44800892
• LogD (pH = 7.4): 0.15622167
• Log P: 0.17338799
• Molar Refractivity: 54.3338 cm^3
• Polarizability: 20.030931 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -0.384

Product Information

• Purity: 95%