ethyl 1-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperidine-4-carboxylate

• ChemBase ID: 43571
• Molecular Formular: C12H16ClN3O3
• Molecular Mass: 285.72674
• Monoisotopic Mass: 285.08801907
• SMILES: c1(c(N2CCC(C(=O)OCC)CC2)cn[nH]c1=O)Cl
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cn[nH]c(=O)c1Cl
• InChI: InChI=1S/C12H16ClN3O3/c1-2-19-12(18)8-3-5-16(6-4-8)9-7-14-15-11(17)10(9)13/h7-8H,2-6H2,1H3,(H,15,17)
• InChIKey: ASEIXNPBKUKQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(5-chloro-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinecarboxylate; Ethyl 1-(5-chloro-1,6-dihydro-6-oxopyridazin-4-yl)piperidine-4-carboxylate; Ethyl 1-(5-chloro-6-oxo-1,6-dihydro-4-pyridazinyl) -4-piperidinecarboxylate

Database IDs

• MDL Number: MFCD09864820
• PubChem SID: 162048334
• PubChem CID: 24213852

CALCULATED PROPERTIES

• Acid pKa: 9.042136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6150783
• LogD (pH = 7.4): 0.6065863
• Log P: 0.6152487
• Molar Refractivity: 72.346 cm^3
• Polarizability: 26.948942 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 175 °C; 174-175°C

Safety Information

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

Product Information

• Purity: >95%