bis(1-amino-2,2-dimethylpropyl) oxalate

• ChemBase ID: 798652
• Molecular Formular: C12H24N2O4
• Molecular Mass: 260.32996
• Monoisotopic Mass: 260.17360726
• SMILES: O(C(=O)C(=O)OC(C(C)(C)C)N)C(C(C)(C)C)N
• Canonical SMILES: NC(C(C)(C)C)OC(=O)C(=O)OC(C(C)(C)C)N
• InChI: InChI=1S/C12H24N2O4/c1-11(2,3)9(13)17-7(15)8(16)18-10(14)12(4,5)6/h9-10H,13-14H2,1-6H3
• InChIKey: KHVHKVHQOOYRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-amino-2,2-dimethylpropyl) oxalate
• IUPAC Traditional name: bis(1-amino-2,2-dimethylpropyl) oxalate
• Synonyms: Neopentyl amine Oxalate

Database IDs

• CAS Number: 5813-64-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3988981
• LogD (pH = 7.4): 2.7907598
• Log P: 2.7970998
• Molar Refractivity: 65.6362 cm^3
• Polarizability: 27.44546 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%