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

• ChemBase ID: 42768
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(N(C(=O)OCc2ccccc2)CCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCN1C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(21)19-12-8-7-11-18(19)15(20)22-13-14-9-5-4-6-10-14/h4-6,9-10H,7-8,11-13H2,1-3H3
• InChIKey: TUOLNRMGWOOMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-tert-butyl 1,2-diazinane-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-tert-butyl 1,2-diazinane-1,2-dicarboxylate
• Synonyms: 1-Benzyl 2-(tert-butyl) tetrahydro-1,2-pyridazinedicarboxylate

Database IDs

• CAS Number: 154972-38-0
• MDL Number: MFCD09152697
• PubChem SID: 162047531
• PubChem CID: 21186018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.250427
• LogD (pH = 7.4): 3.250427
• Log P: 3.250427
• Molar Refractivity: 86.3316 cm^3
• Polarizability: 33.67737 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%