1,2-di-tert-butyl pyrazolidine-1,2-dicarboxylate

• ChemBase ID: 141695
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: CC(C)(C)OC(=O)N1CCCN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCN1C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-12(2,3)18-10(16)14-8-7-9-15(14)11(17)19-13(4,5)6/h7-9H2,1-6H3
• InChIKey: VTJVHTYTEYACIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-di-tert-butyl pyrazolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-di-tert-butyl pyrazolidine-1,2-dicarboxylate
• Synonyms: Di-tert-butyl pyrazolidine-1,2-carboxylate; 1,2-Di-Boc-pyrazolidine; 二-叔丁基吡唑烷-1,2-羧酸酯; 1,2-二-Boc-吡唑烷

Database IDs

• CAS Number: 146605-64-3
• MDL Number: MFCD16620914
• Beilstein Number: 8910500
• PubChem SID: 162235929
• PubChem CID: 11380266

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0625508
• LogD (pH = 7.4): 2.0625508
• Log P: 2.0625508
• Molar Refractivity: 70.88 cm^3
• Polarizability: 27.810759 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.5% (GC); 96%
• Empirical Formula (Hill Notation): C13H24N2O4

DETAILS

Sigma Aldrich - 713325

Packaging
500 mg in glass bottle