N-Palmitoylglycine

HCID 151008

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Grundinformationen

CAS: 158305-64-7
Standard-SMILES: CCCCCCCCCCCCCCCC(=O)NCC(=O)O
InChIKey: KVTFEOAKFFQCCX-UHFFFAOYSA-N
Summenformel: C18H35NO3
Durchschnittliche Molmasse: 313,5 g/mol
Monoisotopische Masse: 313,26169398

Überblick

N-hexadecanoylglycine is an N-acylglycine in which the acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a marine metabolite and a human metabolite. It is a N-acylglycine 16:0 and a fatty amide. It is functionally related to a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylglycinate.

Namen und Bezeichner

Bevorzugter Name: N-Palmitoylglycine
IUPAC: 2-(hexadecanoylamino)acetic acid
Englischer Name: Palmitoyl glycine
Summenformel: C18H35NO3
Molmasse: 313.48

Namen und Synonyme

N-Palmitoylglycine2441-41-02-(hexadecanoylamino)acetic acidN-Palmitoyl glycineN-HEXADECANOYLGLYCINEElmiric acidN-(1-Oxohexadecyl)glycineN-hexadecanoyl-glycineM6V3RIU5KIGlycine, N-(1-oxohexadecyl)-CHEBI:39540N-Ethanoyl-Hexadecanamide

Weitere Namen anzeigen

Palmtoyl GlycineN-Palmitoylglycine D312-palMitaMidoacetic acidPalGly >=98% (HPLC), solidPalmitoyl-glycine≥ 99% (TLC)Hexadecanoylaminoacetic acid

DTXSID40179163RefChem:927307DTXCID70101654627-023-4Palmitoylglycinepalmitoyl-glycinepalmitoyl glycinePALGLY

Datenbank-Bezeichner

CAS: 158305-64-7、2441-41-0
PubChem CID: 151008
DTXSID: DTXSID40179163
ChEMBL: CHEMBL226117
ChEBI: CHEBI:39540
UNII: M6V3RIU5KI
EC Number: 627-023-4
Nikkaji: J598.695H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,5
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 16
Schwere Atome: 22
Formalladung: 0
Komplexität: 280

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Fatty amides [FA08] -> N-acyl amino acids [FA0805]

Cosmetics · 3 Einträge

Cosmetic ingredients (Palmitoyl Glycine) -> CIR (Cosmetic Ingredient Review)

Hair conditioning; Cleansing

Personal care product -> emollient

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 121 °C · 121 °C(Solv: acetone (67-64-1))
Siedepunkt: 491.8 · 491.8±28.0 °C(Predicted)
Dichte: 0.96 · 0.960±0.06 g/cm3(Predicted)
Dampfdruck: 0.001 Pa · 0.001Pa at 85℃
storage temp.: 2 · Sealed in dry,2-8°C
Löslichkeit: 10 mg/mL · DMSO: >10mg/mL
pka: 3.59 · 3.59±0.10(Predicted)
Aggregatzustand: solid
Farbe: white to off-white
Kosmetik-Inhaltsstoffe Funktionen: CLEANSINGHAIR CONDITIONING
InChI: InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
InChIKey: KVTFEOAKFFQCCX-UHFFFAOYSA-N
SMILES: C(O)(=O)CNC(=O)CCCCCCCCCCCCCCC
LogP: 5.85 at · 5.85 at 25℃

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 12-09-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21392

Hazard Classes and CategoriesNot Classified

Toxikologische Informationen

Toxicity Summary · 2 Einträge

The panel concluded that the 115 amino acid alkyl amides listed below are safe in the present practices of use and concentration in cosmetics, when formulated to be non-irritating...Palmitoyl Glycine...

Safe for use in cosmetics, with qualifications