4-chloro-2-(3-chlorophenyl)-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 40473
• Molecular Formular: C14H14Cl2N4O
• Molecular Mass: 325.19316
• Monoisotopic Mass: 324.05446645
• SMILES: c1(c(=O)n(ncc1N1CCNCC1)c1cc(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)n1ncc(c(c1=O)Cl)N1CCNCC1
• InChI: InChI=1S/C14H14Cl2N4O/c15-10-2-1-3-11(8-10)20-14(21)13(16)12(9-18-20)19-6-4-17-5-7-19/h1-3,8-9,17H,4-7H2
• InChIKey: HRFUXANQSXGEEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(3-chlorophenyl)-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 4-chloro-2-(3-chlorophenyl)-5-(piperazin-1-yl)pyridazin-3-one
• Synonyms: 4-Chloro-2-(3-chlorophenyl)-5-piperazino-3(2H)-pyridazinone

Database IDs

• MDL Number: MFCD00793826
• PubChem SID: 162045236
• PubChem CID: 2763514

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0359557
• LogD (pH = 7.4): 0.45467934
• Log P: 1.9891869
• Molar Refractivity: 84.6809 cm^3
• Polarizability: 31.709349 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%