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

• ChemBase ID: 273183
• Molecular Formular: C8H14Cl2N4O
• Molecular Mass: 253.12896
• Monoisotopic Mass: 252.05446645
• SMILES: n1c(N2CCNCC2)ccc(=O)[nH]1.Cl.Cl
• Canonical SMILES: O=c1ccc(n[nH]1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C8H12N4O.2ClH/c13-8-2-1-7(10-11-8)12-5-3-9-4-6-12;;/h1-2,9H,3-6H2,(H,11,13);2*1H
• InChIKey: MDGGILSNOSHXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(piperazin-1-yl)-2,3-dihydropyridazin-3-one dihydrochloride
• IUPAC Traditional name: 6-(piperazin-1-yl)-2H-pyridazin-3-one dihydrochloride
• Synonyms: 6-(piperazin-1-yl)-2,3-dihydropyridazin-3-one dihydrochloride

Database IDs

• MDL Number: MFCD18483281
• PubChem SID: 164329093
• PubChem CID: 54592771

CALCULATED PROPERTIES

• Acid pKa: 10.228323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.12094
• LogD (pH = 7.4): -2.5749424
• Log P: -1.3461397
• Molar Refractivity: 49.6553 cm^3
• Polarizability: 18.390753 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.517

Product Information

• Purity: 95%