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L-Glutamine,N-ethyl-(CAS No. 3081-61-6)

L-Glutamine,N-ethyl- C7H14N2O3 (cas 3081-61-6) Molecular Structure

3081-61-6 Structure

Identification and Related Records

【Name】
L-Glutamine,N-ethyl-
【CAS Registry number】
3081-61-6
【Synonyms】
Glutamine,N-ethyl-, L- (6CI,7CI,8CI)
NSC 21308
Ng-Ethyl-L-glutamine
Suntheanine
Theanin
Theanine
L-Theanine (Ngamma-ethyl-L-glutamine)
【EINECS(EC#)】
221-379-0
【Molecular Formula】
C7H14N2O3 (Products with the same molecular formula)
【Molecular Weight】
174.19766
【Inchi】
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)
【InChIKey】
DATAGRPVKZEWHA-UHFFFAOYSA-N
【Canonical SMILES】
CCNC(=O)CCC(C(=O)O)N
【MOL File】
3081-61-6.mol

Chemical and Physical Properties

【Appearance】
White Crystalline Solid
【Density】
1.171 g/cm3
【Melting Point】
207°C
【Boiling Point】
427.1 °C at 760 mmHg
【Refractive Index】
8 ° (C=5, H2O)
【Flash Point】
212.1 °C
【Water】
(1.0g/20ml H2O) Clear Colorless
【Solubilities】
(1.0g/20ml H2O) Clear Colorless
【Storage temp】
Store at?0-5°C
【Computed Properties】
Molecular Weight:174.19766 [g/mol]
Molecular Formula:C7H14N2O3
XLogP3:-3.6
H-Bond Donor:3
H-Bond Acceptor:4
Rotatable Bond Count:5
Tautomer Count:2
Exact Mass:174.100442
MonoIsotopic Mass:174.100442
Topological Polar Surface Area:92.4
Heavy Atom Count:12
Formal Charge:0
Complexity:170
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:2
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Effective Rotor Count:6
Conformer Sampling RMSD:0.6
CID Conformer Count:63

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R43
【Safety Statements 】
S28;S36/37
【Safety】

Hazard Codes?IrritantXi
Risk Statements 43
R43:May cause sensitization by skin contact.
Safety Statements 28-36/37
S28:After contact with skin, wash immediately with plenty of soap-suds.?
S36/37:Wear suitable protective clothing and gloves.

Use and Manufacturing

【Usage】

A non-protein amino acid mainly found naturally in the green tea plant. It may have activity in modulating the metabolism of cancer chemotherapeutics agents

Biomedical Effects and Toxicity

【Biological Activity】
Amino acid analog of glutamine and component of green tea. Shown to bind to AMPA, Kainate, NMDA and group I mGlu receptors. Displays neuroprotective effects in vivo . Promotes self-renewal of human embryonic stem cells (hESC).

Supplier Location

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Business Type:Manufacturer
Telephone:86-25-52113793

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