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

• ChemBase ID: 230853
• Molecular Formular: C15H15ClN6O
• Molecular Mass: 330.7722
• Monoisotopic Mass: 330.09958681
• SMILES: n1(c2nc3c([nH]2)cccc3)c(=O)c(c(cn1)N1CCNCC1)Cl
• Canonical SMILES: Clc1c(cnn(c1=O)c1nc2c([nH]1)cccc2)N1CCNCC1
• InChI: InChI=1S/C15H15ClN6O/c16-13-12(21-7-5-17-6-8-21)9-18-22(14(13)23)15-19-10-3-1-2-4-11(10)20-15/h1-4,9,17H,5-8H2,(H,19,20)
• InChIKey: SWAROFJCANVOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-(piperazin-1-yl)pyridazin-3-one
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-4-chloro-5-piperazin-1-yl-2H-pyridazin-3-one

Database IDs

• MDL Number: MFCD03965243
• PubChem SID: 164286763
• PubChem CID: 2385940

CALCULATED PROPERTIES

• Acid pKa: 10.882255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6694969
• LogD (pH = 7.4): -0.17898412
• Log P: 1.2730929
• Molar Refractivity: 88.2599 cm^3
• Polarizability: 34.119835 Å^3
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 0.434

Product Information

• Purity: 95%