1,3-diethyl 2-aminopropanedioate

• ChemBase ID: 167308
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C(=O)(C(C(=O)OCC)N)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)N
• InChI: InChI=1S/C7H13NO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4,8H2,1-2H3
• InChIKey: WLTCKEHCTUYJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-aminopropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-aminopropanedioate
• Synonyms: 2-Amino-propanedioic Acid 1,3-Diethyl Ester; Amino-propanedioic Acid Diethyl Ester; Diethyl Aminomalonate; NSC 121992; Diethyl 2-Aminomalonate; diethyl aminomalonate

Database IDs

• CAS Number: 6829-40-9
• MDL Number: MFCD00130009
• PubChem SID: 162261441
• PubChem CID: 81272

CALCULATED PROPERTIES

• Acid pKa: 14.335688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18361476
• LogD (pH = 7.4): -0.14822398
• Log P: -0.1477535
• Molar Refractivity: 41.0189 cm^3
• Polarizability: 16.775362 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil
• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.197

Product Information

• Purity: 95%; 95+%

DETAILS

Toronto Research Chemicals - D443645

Reagent used in the synthesis of Imidazole derivatives.

REFERENCES

• Im, I., et al.: Bioorg. Med. Chem. Lett., 19, 3632 (2009)
• Suzuki, N., et al.: J. Med. Chem., 52, 2909 (2009)