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1068-90-2 molecular structure
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1,3-diethyl 2-acetamidopropanedioate

ChemBase ID: 53500
Molecular Formular: C9H15NO5
Molecular Mass: 217.2191
Monoisotopic Mass: 217.09502259
SMILES and InChIs

SMILES:
C(C(=O)OCC)(C(=O)OCC)NC(=O)C
Canonical SMILES:
CCOC(=O)C(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)
InChIKey:
ISOLMABRZPQKOV-UHFFFAOYSA-N

Cite this record

CBID:53500 http://www.chembase.cn/molecule-53500.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-acetamidopropanedioate
IUPAC Traditional name
1,3-diethyl 2-acetamidopropanedioate
Synonyms
Diethyl (acetylamino)malonate
Acetamidomalonic acid diethyl ester
Diethyl acetamidomalonate
diethyl 2-acetamidomalonate
Acetamidomalonic acid diethylester
DIETHYL ACETAMINOMALONATE
乙酰胺基丙二酸二乙酯
乙酰氨基丙二酸二乙酯
CAS Number
1068-90-2
EC Number
213-952-9
MDL Number
MFCD00009146
Beilstein Number
783883
PubChem SID
24894215
162058263
PubChem CID
14041

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.526375  H Acceptors
H Donor LogD (pH = 5.5) 0.13775574 
LogD (pH = 7.4) 0.13743992  Log P -0.3289069 
Molar Refractivity 50.4627 cm3 Polarizability 20.204498 Å3
Polar Surface Area 81.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
95-98 °C expand Show data source
95-98 °C(lit.) expand Show data source
96°C expand Show data source
96-99°C expand Show data source
Boiling Point
185 °C/20 mmHg(lit.) expand Show data source
185°C expand Show data source
185°C/20mm expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
OO0360000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Hazard statements
H303 expand Show data source
GHS Precautionary statements
P312 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CONHCH(CO2C2H5)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202940 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D84601 external link
Packaging
25, 100, 500 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Intermediate for synthesis of racemic amino acids, by reaction with an electrophile, e.g alkyl halide, followed by hydrolysis and decarboxylation. The reactivity can be reversed by conversion to the dehydro-derivative, which then undergoes nucleophilic attack with alkyllithiums, Grignards, malonate anion, etc.: Angew. Chem. Int. Ed., 21, 203 (1982):
  • • Substituents can also be introduced by Michael addition to a wide variety of acceptors: Synth. Commun., 18, 367 (1988).
  • • For use in a novel pyrrole synthesis, see 1,4-Dichloro-2-butyne, A13300.
  • • Compare also Diethyl formamidomalonate, L01189.
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PATENTS

PATENTS

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INTERNET

INTERNET

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