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6326-44-9 molecular structure
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1,3-diethyl 2-formamidopropanedioate

ChemBase ID: 84690
Molecular Formular: C8H13NO5
Molecular Mass: 203.19252
Monoisotopic Mass: 203.07937252
SMILES and InChIs

SMILES:
N(C=O)C(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)NC=O
InChI:
InChI=1S/C8H13NO5/c1-3-13-7(11)6(9-5-10)8(12)14-4-2/h5-6H,3-4H2,1-2H3,(H,9,10)
InChIKey:
PFLHGSJLYNJIOF-UHFFFAOYSA-N

Cite this record

CBID:84690 http://www.chembase.cn/molecule-84690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-formamidopropanedioate
IUPAC Traditional name
1,3-diethyl 2-formamidopropanedioate
Synonyms
diethyl 2-formylaminomalonate
Diethyl formamidomalonate
Formamidomalonic acid diethyl ester
甲酰氨基丙二酸二乙酯
CAS Number
6326-44-9
EC Number
228-692-1
MDL Number
MFCD00003279
Beilstein Number
1788903
PubChem SID
24894308
162071806
PubChem CID
80617

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.090917  H Acceptors
H Donor LogD (pH = 5.5) 0.08904997 
LogD (pH = 7.4) 0.088182725  Log P -0.37760562 
Molar Refractivity 45.9722 cm3 Polarizability 18.391727 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
50-55°C expand Show data source
53-55 °C(lit.) expand Show data source
Boiling Point
173-176 °C/11 mmHg(lit.) expand Show data source
173-176°C/11mm expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Moisture & Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
HCONHCH(CO2C2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D95603 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Intermediate for the preparation of ɑ-amino acids, compare Diethyl acetamidomalonate, A14048. The N-formyl group in the product is more easily hydrolyzed than N-acetyl.
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PATENTS

PATENTS

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INTERNET

INTERNET

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