ethyl 1-(6-oxo-1,6-dihydropyridazin-4-yl)piperidine-4-carboxylate

• ChemBase ID: 44378
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: c1c(N2CCC(C(=O)OCC)CC2)cn[nH]c1=O
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C12H17N3O3/c1-2-18-12(17)9-3-5-15(6-4-9)10-7-11(16)14-13-8-10/h7-9H,2-6H2,1H3,(H,14,16)
• InChIKey: LKAKDRBQUGHAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(6-oxo-1,6-dihydropyridazin-4-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinecarboxylate; Ethyl 1-(1,6-dihydro-6-oxopyridazin-4-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 1000018-23-4
• MDL Number: MFCD09864836
• PubChem SID: 162049141
• PubChem CID: 42544150

CALCULATED PROPERTIES

• Acid pKa: 10.379432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.052227065
• LogD (pH = 7.4): -0.046025056
• Log P: -0.045537
• Molar Refractivity: 67.5547 cm^3
• Polarizability: 25.03527 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 188 °C; 187-188°C

Safety Information

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

Product Information

• Purity: >95%