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

• ChemBase ID: 115771
• Molecular Formular: C15H22ClN3O3
• Molecular Mass: 327.80648
• Monoisotopic Mass: 327.13496926
• SMILES: C(=O)(N1CCC(COc2nnc(Cl)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)COc1ccc(nn1)Cl)OC(C)(C)C
• InChI: InChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(20)19-8-6-11(7-9-19)10-21-13-5-4-12(16)17-18-13/h4-5,11H,6-10H2,1-3H3
• InChIKey: XLGZWOOEWNQLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652935
• PubChem SID: 162100794
• PubChem CID: 49657818

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4243636
• LogD (pH = 7.4): 2.4243636
• Log P: 2.4243636
• Molar Refractivity: 86.3767 cm^3
• Polarizability: 32.673077 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.035

Product Information

• Purity: 95+%