1,3-diethyl 2-acetamidopropanedioate

• ChemBase ID: 136904
• Molecular Formular: C9H15NO5
• Molecular Mass: 218.2125089
• Monoisotopic Mass: 218.09205748
• SMILES: CCOC(=O)C(C(=O)OCC)[15NH]C(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)[15NH]C(=O)C
• InChI: InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)/i10+1
• InChIKey: ISOLMABRZPQKOV-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetamidopropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetamidopropanedioate
• Synonyms: Diethyl acetamidomalonate-15N; 乙酰氨基丙二酸二乙酯-15N

Database IDs

• CAS Number: 92877-34-4
• MDL Number: MFCD00084206
• PubChem SID: 162231171; 24872727
• PubChem CID: 71310005

CALCULATED PROPERTIES

• Acid pKa: 10.526375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13775572
• LogD (pH = 7.4): 0.13743992
• Log P: -0.3289069
• Molar Refractivity: 50.4627 cm^3
• Polarizability: 20.204498 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-98 °C(lit.)
• Boiling Point: 185 °C/20 mmHg(lit.)
• Mass Shift: M+1

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 218.21 by atom % calculation
• Linear Formula: CH3CO15NHCH(CO2C2H5)2

DETAILS

Sigma Aldrich - 492205

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.