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

• ChemBase ID: 115776
• Molecular Formular: C14H20ClN3O3
• Molecular Mass: 313.7799
• Monoisotopic Mass: 313.1193192
• SMILES: C(=O)(N1CC(Oc2nnc(Cl)cc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)Oc1ccc(nn1)Cl)OC(C)(C)C
• InChI: InChI=1S/C14H20ClN3O3/c1-14(2,3)21-13(19)18-8-4-5-10(9-18)20-12-7-6-11(15)16-17-12/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: YXVVMJBMQSWDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09607615
• PubChem SID: 162100431
• PubChem CID: 45787251

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4211657
• LogD (pH = 7.4): 2.4211657
• Log P: 2.4211657
• Molar Refractivity: 81.3379 cm^3
• Polarizability: 30.844637 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+%