Etamivan

Ethamivan

HCID 9363CAS 304-84-7

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Grundinformationen

Standard-SMILES: CCN(CC)C(=O)c1ccc(O)c(OC)c1
InChIKey: BQJODPIMMWWMFC-UHFFFAOYSA-N
Summenformel: C12H17NO3
Durchschnittliche Molmasse: 223,27 g/mol
Monoisotopische Masse: 223,1208434

Namen und Bezeichner

Bevorzugter Name: Ethamivan
IUPAC: N,N-diethyl-4-hydroxy-3-methoxybenzamide
Lokaler Name: Etamivan
Englischer Name: ETHAMIVAN
Summenformel: C12H17NO3
Molmasse: 223.27

Namen und Synonyme

ETHAMIVANEtamivan304-84-7VandidEmivanEtamivanumN,N-DiethylvanillamideN,N-Diethyl-4-hydroxy-3-methoxybenzamideBenzamide, N,N-diethyl-4-hydroxy-3-methoxy-NSC-406087ClairvanDTXSID3023007

Weitere Namen anzeigen

RomecorSevanilSevinalSimaronCorivanil

M44O63YPV9CHEBI:92675NSC406087DTXCID103007RefChem:591359R07AB04206-157-3Vanillic acid diethylamide

Datenbank-Bezeichner

CAS: 304-84-7
PubChem CID: 9363
DTXSID: DTXSID3023007
ChEMBL: CHEMBL1229908
ChEBI: CHEBI:92675
UNII: M44O63YPV9
EC Number: 206-157-3
Nikkaji: J5.492E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 49,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 16
Formalladung: 0
Komplexität: 228

Experimentelle und physikochemische Eigenschaften

Solubility>33.5 [ug/mL] (The mean of the results at pH 7.4)

Melting Point95-95.5

Kovats Retention Index · 2 Einträge

1930；1865.1；1885；1894；1930

1885.6

Collision Cross Section · 2 Einträge

148.53 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；163.49 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；142.74 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

149 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 96 · 96-97 °C
Siedepunkt: 364.56 °C · 364.56°C (rough estimate)
Dichte: 1.1223 · 1.1223 (rough estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
storage temp.: -20 °C · Store at -20°C
Löslichkeit: 0.1 g/mL, · methanol: 0.1 g/mL, clear
pka: 8.73 · 8.73±0.20(Predicted)
Aggregatzustand: A solid
Farbe: White to off-white
Merck: 13 · 13,3756
CAS Datenbank: 304 · 304-84-7

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
RTECS-Nr.: YW5250000
risk_code: 25
Toxizität: LD50 i.p. in rats: 28 mg/kg (Caujolle)
hazard_code: T
safety_code: 36/37/39-45
hazard_class: 6.1(b)
packing_group: III

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 2 Einträge

R - Respiratory system；R07 - Other respiratory system products；R07A - Other respiratory system products；R07AB - Respiratory stimulants；R07AB04 - Etamivan

QR - Respiratory system；QR07 - Other respiratory system products；QR07A - Other respiratory system products；QR07AB - Respiratory stimulants；QR07AB04 - Etamivan