Ethyl-2-amino-4,5-dimethyl3-thenoat

Ethyl 2-amino-4,5-dimethyl3-thenoate

HCID 78536CAS 4815-24-1

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Grundinformationen

Standard-SMILES: CCOC(=O)c1c(N)sc(C)c1C
InChIKey: JYSDXODDWAQWJR-UHFFFAOYSA-N
Summenformel: C9H13NO2S
Durchschnittliche Molmasse: 199,27 g/mol
Monoisotopische Masse: 199,06669983

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-amino-4,5-dimethyl3-thenoate
IUPAC: ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate
Lokaler Name: Ethyl-2-amino-4,5-dimethyl3-thenoat
Englischer Name: ETHYL 2-AMINO-4,5-DIMETHYLTHIOPHENE-3-CARBOXYLATE
Summenformel: C9H13NO2S
Molmasse: 199.27

Namen und Synonyme

ethyl 2-amino-4,5-dimethylthiophene-3-carboxylate4815-24-13-Thiophenecarboxylic acid, 2-amino-4,5-dimethyl-, ethyl esterEthyl 2-amino-4,5-dimethyl3-thenoate2-Amino-4,5-dimethyl-3-thiophenecarboxylic acid ethyl esterR50Y14M25SEINECS 225-387-5NSC 86908NSC-86908UNII-R50Y14M25S2-amino-3-carbethoxy-4,5-dimethylthiopheneDTXSID30197437

Weitere Namen anzeigen

AKOS 92580AURORA 4294AKOS B000515AKOS MSC-0423Ethyl 2-aMino-4BUTTPARK 30\06-10AKOS BBS-00002580IFLAB-BB F0777-0822ART-CHEM-BB B000515TIMTEC-BB SBB005519

2-AMINO-3-(ETHOXYCARBONYL)-4,5-DIMETHYLTHIOPHENERefChem:138563DTXCID40119928225-387-5MFCD00085051NSC869082-amino-4,5-dimethylthiophene-3-carboxylic acid ethyl esterEthyl 2-amino-4,5-dimethyl-3-thiophenecarboxylate

Datenbank-Bezeichner

CAS: 4815-24-1
PubChem CID: 78536
DTXSID: DTXSID30197437
UNII: R50Y14M25S
EC Number: 225-387-5
Nikkaji: J262.476A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 80,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 198

Physikochemische Eigenschaften

Schmelzpunkt: 90 °C · 90 °C
Siedepunkt: 302.9 · 302.9±37.0 °C(Predicted)
Dichte: 1.185 · 1.185±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 0.56 · 0.56±0.10(Predicted)
Farbe: White to Light yellow
InChI: InChI=1S/C9H13NO2S/c1-4-12-9(11)7-5(2)6(3)13-8(7)10/h4,10H2,1-3H3
InChIKey: JYSDXODDWAQWJR-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=C(C)C=1C(OCC)=O
CAS Datenbank: 4815 · 4815-24-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (40%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (40%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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. 4 (40%)；Acute Tox. 4 (40%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (40%)；STOT SE 3 (80%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

BeschreibungDer 2-Amino-4,5-dimethylthiophen-3-carbonsäureethylester bildet farblose, wasserunlöslicheKristalle. Die Verbindung besitzt nur wissenschaftliches Interesse.