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

• ChemBase ID: 115779
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: C(=O)(N1CC(Oc2n[nH]c(=O)cc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Oc1ccc(=O)[nH]n1)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-8-4-5-10(9-17)20-12-7-6-11(18)15-16-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,18)
• InChIKey: DMQJLXRGKKILBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652941
• PubChem SID: 162101370
• PubChem CID: 49657824

CALCULATED PROPERTIES

• Acid pKa: 8.462199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1024055
• LogD (pH = 7.4): 1.0710036
• Log P: 1.102825
• Molar Refractivity: 76.855 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+%