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

• ChemBase ID: 115956
• Molecular Formular: C8H11ClN4O
• Molecular Mass: 214.65214
• Monoisotopic Mass: 214.06213867
• SMILES: c1(c(N2CCNCC2)cn[nH]c1=O)Cl
• Canonical SMILES: Clc1c(cn[nH]c1=O)N1CCNCC1
• InChI: InChI=1S/C8H11ClN4O/c9-7-6(5-11-12-8(7)14)13-3-1-10-2-4-13/h5,10H,1-4H2,(H,12,14)
• InChIKey: ICFYLQIKMKKTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040970
• PubChem SID: 162100488
• PubChem CID: 15650594

CALCULATED PROPERTIES

• Acid pKa: 9.2917795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5109754
• LogD (pH = 7.4): -2.013397
• Log P: -0.9776342
• Molar Refractivity: 55.2018 cm^3
• Polarizability: 20.295855 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.12

Product Information

• Purity: 95%