1,3-diethyl 2-acetamido(2-13C)propanedioate

• ChemBase ID: 138484
• Molecular Formular: C9H15NO5
• Molecular Mass: 218.21175484
• Monoisotopic Mass: 218.09837742
• SMILES: CCOC(=O)[13CH](C(=O)OCC)NC(=O)C
• Canonical SMILES: CCOC(=O)[13CH](C(=O)OCC)NC(=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)/i7+1
• InChIKey: ISOLMABRZPQKOV-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetamido(2-^1^3C)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetamido(2-^1^3C)propanedioate
• Synonyms: Diethyl acetamidomalonate-2-13C; 乙酰氨基丙二酸二乙酯-2-13C

Database IDs

• CAS Number: 68882-34-8
• MDL Number: MFCD00037507
• PubChem SID: 162232739; 24857000
• PubChem CID: 12202161

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: 99 atom % 13C
• Mol. Weight: mol wt 218.22 by atom % calculation
• Linear Formula: CH3CONH13CH(CO2C2H5)2

DETAILS

Sigma Aldrich - 281867

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.