tert-butyl 4-[(6-chloropyridazin-3-yl)oxy]piperidine-1-carboxylate

• ChemBase ID: 115766
• Molecular Formular: C14H20ClN3O3
• Molecular Mass: 313.7799
• Monoisotopic Mass: 313.1193192
• SMILES: C(=O)(N1CCC(Oc2nnc(Cl)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(nn1)Cl)OC(C)(C)C
• InChI: InChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(19)18-8-6-10(7-9-18)20-12-5-4-11(15)16-17-12/h4-5,10H,6-9H2,1-3H3
• InChIKey: HSMDYETYICNJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(6-chloropyridazin-3-yl)oxy]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(6-chloropyridazin-3-yl)oxy]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(6-chloropyridazin-3-yl)oxy]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09607610
• PubChem SID: 162100684
• PubChem CID: 21906060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9637628
• LogD (pH = 7.4): 1.9637628
• Log P: 1.9637628
• Molar Refractivity: 81.5587 cm^3
• Polarizability: 30.844648 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.869

Product Information

• Purity: 95+%