ethyl 2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetate

• ChemBase ID: 44374
• Molecular Formular: C12H18N4O3
• Molecular Mass: 266.29632
• Monoisotopic Mass: 266.13789046
• SMILES: n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1ncc(cc1=O)N1CCNCC1
• InChI: InChI=1S/C12H18N4O3/c1-2-19-12(18)9-16-11(17)7-10(8-14-16)15-5-3-13-4-6-15/h7-8,13H,2-6,9H2,1H3
• InChIKey: RVWYQADKYFRQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetate
• Synonyms: Ethyl 2-[6-oxo-4-piperazino-1(6H)-pyridazinyl]acetate; Ethyl [6-oxo-4-piperazin-1-yl-6H-pyridazin-1-yl]acetate

Database IDs

• CAS Number: 1000018-24-5
• MDL Number: MFCD09864837
• PubChem SID: 162049137
• PubChem CID: 42544148

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9780908
• LogD (pH = 7.4): -2.4874923
• Log P: -0.9529166
• Molar Refractivity: 70.9095 cm^3
• Polarizability: 26.564583 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 150 °C; 145-150°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%