2-[2-(piperazin-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase ID: 114527
• Molecular Formular: C10H16N4O
• Molecular Mass: 208.26024
• Monoisotopic Mass: 208.13241115
• SMILES: n1(c(=O)cccn1)CCN1CCNCC1
• Canonical SMILES: O=c1cccnn1CCN1CCNCC1
• InChI: InChI=1S/C10H16N4O/c15-10-2-1-3-12-14(10)9-8-13-6-4-11-5-7-13/h1-3,11H,4-9H2
• InChIKey: ZQUHATANABEQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperazin-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-[2-(piperazin-1-yl)ethyl]pyridazin-3-one
• Synonyms: 2-(2-piperazin-1-ylethyl)pyridazin-3(2H)-one

Database IDs

• MDL Number: MFCD17233976
• PubChem SID: 162099459
• PubChem CID: 62849784

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9765897
• LogD (pH = 7.4): -2.659904
• Log P: -0.8465805
• Molar Refractivity: 59.6321 cm^3
• Polarizability: 22.443022 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.713

Product Information

• Purity: 95+%