6-phenyl-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 40080
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCNCC1
• Canonical SMILES: O=c1[nH]nc(c(c1)N1CCNCC1)c1ccccc1
• InChI: InChI=1S/C14H16N4O/c19-13-10-12(18-8-6-15-7-9-18)14(17-16-13)11-4-2-1-3-5-11/h1-5,10,15H,6-9H2,(H,16,19)
• InChIKey: BTLOOVKBRJZVLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-phenyl-5-(piperazin-1-yl)-2H-pyridazin-3-one
• Synonyms: 6-Phenyl-5-piperazino-3(2H)-pyridazinone; 6-Phenyl-5-piperazin-1-yl-2H-pyridazin-3-one

Database IDs

• CAS Number: 132814-16-5
• MDL Number: MFCD02571097
• PubChem SID: 162044843
• PubChem CID: 2767916

CALCULATED PROPERTIES

• Acid pKa: 10.263542
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2689304
• LogD (pH = 7.4): -0.77782786
• Log P: 0.5528002
• Molar Refractivity: 75.153 cm^3
• Polarizability: 27.944357 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 272 °C; 268-272°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%