tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]piperidine-1-carboxylate

• ChemBase ID: 62597
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: C(=O)(N1C(CCc2nnc(Cl)cc2)CCCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCC1CCc1ccc(nn1)Cl)OC(C)(C)C
• InChI: InChI=1S/C16H24ClN3O2/c1-16(2,3)22-15(21)20-11-5-4-6-13(20)9-7-12-8-10-14(17)19-18-12/h8,10,13H,4-7,9,11H2,1-3H3
• InChIKey: OWUUTBYQYASHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-[2-(6-chloropyridazin-3-yl)ethyl]piperidine-1-carboxylate
• Synonyms: 2-[2-(6-Chloro-pyridazin-3-yl)-ethyl]-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21606022
• PubChem SID: 162028336
• PubChem CID: 66509381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9588444
• LogD (pH = 7.4): 2.958846
• Log P: 2.9588463
• Molar Refractivity: 88.618 cm^3
• Polarizability: 33.791866 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false