tert-butyl 4-[(6-oxo-1,6-dihydropyridazin-3-yl)oxy]piperidine-1-carboxylate

• ChemBase ID: 115769
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: C(=O)(N1CCC(Oc2n[nH]c(=O)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(=O)[nH]n1)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-8-6-10(7-9-17)20-12-5-4-11(18)15-16-12/h4-5,10H,6-9H2,1-3H3,(H,15,18)
• InChIKey: LHHOPFJGPKTUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(6-oxo-1,6-dihydropyridazin-3-yl)oxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(6-oxo-1,6-dihydropyridazin-3-yl)oxy]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD16652933
• PubChem SID: 162100430
• PubChem CID: 49657816

CALCULATED PROPERTIES

• Acid pKa: 8.46239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64500284
• LogD (pH = 7.4): 0.61361396
• Log P: 0.64542216
• Molar Refractivity: 77.0758 cm^3
• Polarizability: 29.42787 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.081

Product Information

• Purity: 95+%