N-Acetyltyramine

HCID 121051

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 1202-66-0
Standard-SMILES: CC(=O)NCCc1ccc(O)cc1
InChIKey: ATDWJOOPFDQZNK-UHFFFAOYSA-N
Summenformel: C10H13NO2
Durchschnittliche Molmasse: 179,22 g/mol
Monoisotopische Masse: 179,09462866

Überblick

N-acetyltyramine is a member of the class of tyramines that is tyramine in which one of the hydrogens of the amino group is replaced by an acetyl group. It has a role as a quorum sensing inhibitor, an animal metabolite, a marine metabolite, an Aspergillus metabolite and a bacterial metabolite. It is a member of acetamides and a member of tyramines. It is functionally related to a tyramine.

Namen und Bezeichner

Bevorzugter Name: N-Acetyltyramine
IUPAC: N-[2-(4-hydroxyphenyl)ethyl]acetamide
Englischer Name: N-Acetyltyramine
Summenformel: C10H13NO2
Molmasse: 179.22

Namen und Synonyme

N-Acetyltyramine1202-66-0N-(4-Hydroxyphenethyl)acetamideN-[2-(4-Hydroxyphenyl)ethyl]acetamideN-Acetyl tyramineN-(p-Hydroxyphenethyl)acetamideN-(2-(4-Hydroxyphenyl)ethyl)acetamideBZB50E9QVYAcetamide, N-(2-(4-hydroxyphenyl)ethyl)-Acetamide, N-[2-(4-hydroxyphenyl)ethyl]-TYRAMINE, N-ACETYLCHEBI:125610

Weitere Namen anzeigen

Acetyltyramine, N-4-(2-Acetylaminoethyl)phenolN-(2-(4-HYDROXYPHENYL)ETHYL)-N-Acetyltyramine, 10 mM in DMSON-Acetyl-2-(4-hydroxyphenyl)ethaneamine

DTXSID60152731RefChem:927047DTXCID1075222Acetamide, N-(p-hydroxyphenethyl)Acetamide, N-(2-(4-hydroxyphenyl)ethyl)MFCD01670887GNF-PF-5230CHEMBL152117

Datenbank-Bezeichner

CAS: 1202-66-0
PubChem CID: 121051
DTXSID: DTXSID60152731
ChEMBL: CHEMBL152117
ChEBI: CHEBI:125610
UNII: BZB50E9QVY
EC Number: 802-476-2
Nikkaji: J365.633K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 49,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 162

Physikochemische Eigenschaften

Schmelzpunkt: 169 °C · 169 °C
Siedepunkt: 424.1 · 424.1±28.0 °C(Predicted)
Dichte: 1.122 · 1.122±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit: Soluble in DMSO
pka: 10.01 · 10.01±0.15(Predicted)
Aggregatzustand: A solid
Farbe: Light brown to brown
Major Application: metabolomicsvitamins, nutraceuticals, and natural products
InChI: 1S/C10H13NO2/c1-8(12)11-7-6-9-2-4-10(13)5-3-9/h2-5,13H,6-7H2,1H3,(H,11,12)
InChIKey: ATDWJOOPFDQZNK-UHFFFAOYSA-N
SMILES: N(CCc1ccc(cc1)O)C(=O)C
NIST chemische Informationen: N-(p-hydroxyphenethyl) acetamide(1202-66-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesEye Dam. 1 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2924297099
risk_code: 41
Toxizität: mouse,LD50,intravenous,> 500mg/kg (500mg/kg),BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)SKIN AND APPENDAGES (SKIN): HAIR: OTHERCARDIAC: CARDIOMYOPATHY INCLUDING INFARCTION,Acta Pharmacologica et Toxicologica. Vol. 38, Pg. 474, 1976.
hazard_code: Xi
safety_code: 26-39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1

Chemie und Industrie

Anwendungen

VerwendenN-[2-(4-Hydroxyphenyl)ethyl]acetamide maintains anti-tumor properties and is derived from a marine bacterium named Streptoverticillium. Cytotoxin.