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

• ChemBase ID: 135735
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: CC(C)(C)OC(=O)N1CCCCN1C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCN1C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O4/c1-13(2,3)19-11(17)15-9-7-8-10-16(15)12(18)20-14(4,5)6/h7-10H2,1-6H3
• InChIKey: ONTYDPNTAVCVKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-di-tert-butyl 1,2-diazinane-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-di-tert-butyl 1,2-diazinane-1,2-dicarboxylate
• Synonyms: Tetrahydro-pyridazine-1,2-dicarboxylic acid di-tert-butyl ester; 1,2-Di-Boc-piperidazine

Database IDs

• CAS Number: 340256-13-5
• MDL Number: MFCD19686962
• Beilstein Number: 9633144
• PubChem SID: 162230008
• PubChem CID: 15318394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5799134
• LogD (pH = 7.4): 2.5799134
• Log P: 2.5799134
• Molar Refractivity: 75.5246 cm^3
• Polarizability: 29.641026 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

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C14H26N2O4