2,2-dimethyl aziridine-2,2-dicarboxylate

• ChemBase ID: 281475
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: C1(NC1)(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1(NC1)C(=O)OC
• InChI: InChI=1S/C6H9NO4/c1-10-4(8)6(3-7-6)5(9)11-2/h7H,3H2,1-2H3
• InChIKey: FDNMGQUWPNVDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl aziridine-2,2-dicarboxylate
• IUPAC Traditional name: 2,2-dimethyl aziridine-2,2-dicarboxylate
• Synonyms: dimethyl aziridine-2,2-dicarboxylate

Database IDs

• MDL Number: MFCD02240102
• PubChem SID: 180667006
• PubChem CID: 1917778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5243563
• LogD (pH = 7.4): -0.524356
• Log P: -0.524356
• Molar Refractivity: 34.292 cm^3
• Polarizability: 14.260144 Å^3
• Polar Surface Area: 74.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.223

Product Information

• Purity: 95%