Ethyl 2-amino-4-phenylthiophene-3-carboxylate
Grundinformationen
- CAS
4815-36-5- Standard-SMILES
CCOC(=O)c1c(-c2ccccc2)csc1N- InChIKey
WYTHTMKMOSPACP-UHFFFAOYSA-N- Summenformel
- C13H13NO2S
- Durchschnittliche Molmasse
- 247,31 g/mol
- Monoisotopische Masse
- 247,06669983
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 2-amino-4-phenylthiophene-3-carboxylate
- IUPAC
- ethyl 2-amino-4-phenylthiophene-3-carboxylate
- Englischer Name
- 2-AMINO-4-PHENYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
- Summenformel
- C13H13NO2S
- Molmasse
- 247.31
Namen und Synonyme
Ethyl 2-amino-4-phenylthiophene-3-carboxylateRefChem:594167674-826-04815-36-52-Amino-4-phenyl-thiophene-3-carboxylic acid ethyl esterEthyl-2-amino-4-phenylthiophene-3-carboxylateMFCD001263912-Amino-4-phenylthiophene-3-carboxylic acid ethyl esterNSC 149683ethyl 2-amino-4-phenyl-3-thiophenecarboxylateEthyl 2-Amino-4-phenyl-thiophene-3-Carboxylateethyl-2-amino-4-phenyl Thiophene-3-Carboxylate
Weitere Namen anzeigen
AURORA 20210AKOS B000514AKOS MSC-0434AKOS BBS-00002683BUTTPARK 30\06-09ART-CHEM-BB B000514IFLAB-BB F1018-1557CHEMBRDG-BB 3000514TIMTEC-BB SBB006987
NSC1496833-Thiophenecarboxylic acid, 2-amino-4-phenyl-, ethyl esterThiophene-3-carboxylic acid, 2-amino-4-phenyl-, ethyl esterEthyl2-amino-4-phenylthiophene-3-carboxylate2-amino-4-phenyl-3-thiophenecarboxylic acidethyl esterCBMicro_024541BRN 1429620Amino-2 ethoxycarbonyl-3 phenyl-4 thiophene [French]
Datenbank-Bezeichner
- CAS
4815-36-5- PubChem CID
- 73242
- DTXSID
DTXSID50197439- EC Number
- 674-826-0
- Nikkaji
- J364.510J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,7
- Polarare Oberfläche (TPSA)
- 80,6 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 266
Physikochemische Eigenschaften
- Schmelzpunkt
- 92 · 92-97 °C
- Siedepunkt
- 391 · 391.0±42.0 °C(Predicted)
- Dichte
- 1.231 · 1.231
- storage temp.
- 2 · 2-8°C(protect from light)
- Löslichkeit
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:10): 0.1 mg/ml; Ethanol: 20 mg/ml
- Aggregatzustand
- A crystalline solid
- pka
- -0.14 · -0.14±0.10(Predicted)
- InChI
- 1S/C13H13NO2S/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9/h3-8H,2,14H2,1H3
- InChIKey
- WYTHTMKMOSPACP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1c(N)scc1-c2ccccc2
- CAS Datenbank
- 4815 · 4815-36-5(CAS DataBase Reference)
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden2-Amino-4-phenyl-thiophene-3-carboxylic acid ethyl ester is a synthetic intermediate useful for pharmaceutical synthesis.
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