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N,N-Dimethylglycin

N,N-Dimethylglycine

HCID 673
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Grundinformationen

CAS
1118-68-9
Standard-SMILES
CN(C)CC(=O)O
InChIKey
FFDGPVCHZBVARC-UHFFFAOYSA-N
Summenformel
C4H9NO2
Durchschnittliche Molmasse
103,12 g/mol
Monoisotopische Masse
103,06332853

Überblick

N,N-dimethylglycine is an N-methylglycine that is glycine carrying two N-methyl substituents. It has a role as a mouse metabolite, a human metabolite and a Daphnia magna metabolite. It is a N-methyl-amino acid and a member of N-methylglycines. It is a tautomer of a N,N-dimethylglycine zwitterion.

Namen und Bezeichner

Bevorzugter Name
N,N-Dimethylglycine
IUPAC
2-(dimethylamino)acetic acid
Lokaler Name
N,N-Dimethylglycin
Englischer Name
N,N-Dimethylglycine
Summenformel
C4H9NO2
Molmasse
103.12

Namen und Synonyme

N,N-dimethylglycine1118-68-9dimethylglycine2-(dimethylamino)acetic acid(Dimethylamino)acetic acidN-Methylsarcosineglycine, N,N-dimethyl-N,N-Dimethylaminoacetic acid7797M4CPPADTXSID6074336CHEBI:17724RefChem:57349
Weitere Namen anzeigen
DMGN-Me-Sar-OHAKOS BB-5614N-DiMethylglycineN,N-DimthylglycineN. N-methylglycinen,n-dimethyl-glycin
DTXCID1033244214-267-82-(dimethylazaniumyl)acetateN,N-Dimethyl GlycineMFCD00004283dimethyl glycineBRN 1700261EINECS 214-267-8

Datenbank-Bezeichner

CAS
1118-68-9
PubChem CID
673
DTXSID
DTXSID6074336
ChEMBL
CHEMBL1232274
ChEBI
CHEBI:17724
UNII
7797M4CPPA
EC Number
214-267-8
Nikkaji
J135.420E

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
-2,9
Polarare Oberfläche (TPSA)
40,5 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
2
Schwere Atome
7
Formalladung
0
Komplexität
70,1

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15
LogP-2.91
Melting Point185.5 °C
Physical DescriptionSolid
Dissociation Constants2.04
Collision Cross Section · 3 Einträge

119.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

116 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]

123.1 Ų [M+H]+

Physikochemische Eigenschaften

Schmelzpunkt
178 · 178-182 °C(lit.)
Siedepunkt
193.35 °C · 193.35°C (rough estimate)
Dichte
1 g/cm3 · 1 g/cm3
Brechungsindex
1.4674 · 1.4674 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit
Methanol (Slightly), Water (Slightly)
pka
9.89 · 9.89(at 25℃)
Aggregatzustand
Crystalline Powder
Farbe
White to slightly yellow
Wasserlöslichkeit
soluble
Merck
14 · 14,3244
BRN
1700261 · 1700261
InChI
1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
InChIKey
FFDGPVCHZBVARC-UHFFFAOYSA-N
SMILES
CN(C)CC(O)=O
CAS Datenbank
1118 · 1118-68-9(CAS DataBase Reference)
EPA chemische Informationen
Glycine, N,N-dimethyl- (1118-68-9)

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 53.2% (58 of 109) of all reports.

Warning

H302 (46.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 109 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

REACH registered substance: N,N-dimethylglycine (EC: 214-267-8)

Dimethylglycine: Non hazardous

Hazard Classes and CategoriesAcute Tox. 4 (46.8%)

Sicherheitsdaten

F
3
wgk
3
tsca
TSCA listed
hs_code
29224999
RTECS-Nr.
MB9865000
risk_code
22-36/37/38
Toxizität
rat,LD50,oral,> 650mg/kg (650mg/kg),BEHAVIORAL: ATAXIABLOOD: CHANGES IN SPLEENGASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA",Acute Toxicity Data. Journal of the American College of Toxicology, Part B. Vol. 1, Pg. 199, 1992.
hazard_code
Xn,Xi
safety_code
24/25-36/37-26
hazard_class
IRRITANT
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite Pathways3-Phosphoglycerate dehydrogenase deficiency

Verwendung und Herstellung

General Manufacturing InformationGlycine, N,N-dimethyl-: ACTIVE
Anwendungen · 3 Einträge

BeschreibungN,N-Dimethylglycine (DMG) is a N-methylated product of the amino acid glycine. It is found in beans and liver. It can be formed from trimethylglycine upon the loss of one of its methyl groups. It is also a byproduct of the metabolism of choline. When DMG was first discovered, it was referred to as vitamin B16, but, unlike true B vitamins, deficiency of DMG in the diet does not lead to any ill-effects meaning it does not meet the definition of a vitamin. It is used in comparative analysis with other N-methylated glycines. N,N-Dimethylglycine is used in the development of glycine-based ionic liquids and emulsifiers, and as a substrate to identify, differentiate and characterize amino acid methyltransferase(s). It is potentially useful as a biomarker of protein degradation in COPD patients.

HistoryN,N-Dimethylglycine was discovered in 1943. It is found in some but not all formulations of pangamic acid (vitamin B15). Pangamic acid has been sold as a dietary supplement in the United States at least since the late 1970s, when the lay press celebrated its benefits. Although pangamic acid is also known as vitamin B16, it is not actually a vitamin because no deficiency state has been identified, and it has no known nutritional value.

VerwendenN,N-Dimethylglycine is used as an athletic performance enhancer and immunostimulant. It is also used in the treatment of autism, epilepsy and mitochondrial disease. It is also employed as a biomarker of protein degradation in chronic obstructive lung disease (COPD) patients. Further, it is used as a substrate to identify, differentiate and characterize amino acid methyltransferase. It plays an important role for the development of glycine-based ionic liquids and emulsifiers.

Darstellung · 1 Eintrag

synthetischeN,N-Dimethylglycine is commercially available as the free form amino acid, and as the hydrochloride salt [2491-06-7 ]. DMG may be prepared by the alkylation of glycine via the Eschweiler–Clarke reaction. In this reaction, glycine is treated with aqueous formaldehyde in formic acid that serves as both solvent and reductant. Hydrochloric acid is added thereafter to give the hydrochloride salt. The free amino acid may been obtained by neutralization of the acid salt, which has been performed with silver oxide. H2NCH2COOH + 2 CH2O + 2 HCOOH →(CH3)2NCH2COOH + 2 CO2 + 2 H2O.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

DimethylaminoacetonitrilN-MethylhydroxylaminhydrochloridN,N-DIMETHYLGLYCINE METHYL ESTERDIETHYL 2-(DIMETHYLAMINO)MALONATEEthyl-N,N-dimethylglycinatNatrium-N,N-dimethylglycinatN-METHYL-2-DIMETHYLAMINOACETOHYDROXAMIC ACIDglyoxylic acid hydrateGlycinSarkosin

Nachgelagerte Produkte

1-(p-Hydroxyphenyl)imidazolN,N-DimethylglyciniumchloridD-Methionine
Ergänzende Hinweise · 1 Eintrag

DefinitionChEBI: N,N-dimethylglycine is an N-methylglycine that is glycine carrying two N-methyl substituents. It has a role as a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a N-methyl-amino acid and a member of N-methylglycines. It is a tautomer of a N,N-dimethylglycine zwitterion.

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