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13433-00-6 molecular structure
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1,3-diethyl 2-aminopropanedioate hydrochloride

ChemBase ID: 85626
Molecular Formular: C7H14ClNO4
Molecular Mass: 211.64336
Monoisotopic Mass: 211.06113561
SMILES and InChIs

SMILES:
O=C(C(C(=O)OCC)N)OCC.Cl
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)N.Cl
InChI:
InChI=1S/C7H13NO4.ClH/c1-3-11-6(9)5(8)7(10)12-4-2;/h5H,3-4,8H2,1-2H3;1H
InChIKey:
GLFVNTDRBTZJIY-UHFFFAOYSA-N

Cite this record

CBID:85626 http://www.chembase.cn/molecule-85626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-aminopropanedioate hydrochloride
IUPAC Traditional name
1,3-diethyl 2-aminopropanedioate hydrochloride
Synonyms
Aminomalonic acid diethyl ester hydrochloride
Diethyl aminomalonate hydrochloride
DIETHYLAMINO MALONATE HYDROCHLORIDE
Diethyl 2-aminopropane-1,3-dioate hydrochloride
Diethyl 2-aminomalonate hydrochloride 99%
diethyl 2-aminomalonate hydrochloride
1,3-diethyl 2-aminopropanedioate hydrochloride
二乙基氨基马来酸酯 盐酸盐
氨基丙二酸二乙酯 盐酸盐
氨基马来酸二乙酯.盐酸盐
CAS Number
13433-00-6
EC Number
236-556-8
MDL Number
MFCD00012510
Beilstein Number
3568037
PubChem SID
162072742
24894222
PubChem CID
3084143

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.335688  H Acceptors
H Donor LogD (pH = 5.5) -0.18361476 
LogD (pH = 7.4) -0.14822398  Log P -0.1477535 
Molar Refractivity 41.0189 cm3 Polarizability 16.775362 Å3
Polar Surface Area 78.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159 - 161°C expand Show data source
165-170 °C (dec.)(lit.) expand Show data source
166°C expand Show data source
166(dec.)°C expand Show data source
ca 165°C dec. expand Show data source
Hydrophobicity(logP)
0.197 expand Show data source
Storage Warning
Hygroscopic expand Show data source
Irritant/Hygroscopic/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (AT) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% expand Show data source
Linear Formula
NH2CH2(COOC2H5)2 · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208937 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D87589 external link
Packaging
10, 25, 100 g in poly bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Diethyl aminomalonate with formaldehyde generates an azomethine ylide which can undergo cycloadditions with 1,2-dipolarophiles to form pyrrolidines: Tetrahedron Lett., 29, 6649 (1988):
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PATENTS

PATENTS

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INTERNET

INTERNET

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