Ethyl-5-amino-1-phenyl-1H-pyrazol-4-carboxylat

Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate

HCID 85270CAS 16078-71-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CCOC(=O)c1cnn(-c2ccccc2)c1N
InChIKey: AYJIUOZKKTUKKD-UHFFFAOYSA-N
Summenformel: C12H13N3O2
Durchschnittliche Molmasse: 231,25 g/mol
Monoisotopische Masse: 231,10077667

Namen und Bezeichner

Bevorzugter Name: Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate
IUPAC: ethyl 5-amino-1-phenylpyrazole-4-carboxylate
Lokaler Name: Ethyl-5-amino-1-phenyl-1H-pyrazol-4-carboxylat
Englischer Name: 5-Amino-4-carbethoxy-1-phenylpyrazole
Summenformel: C12H13N3O2
Molmasse: 231.25

Namen und Synonyme

16078-71-0Ethyl 5-amino-1-phenyl-1H-pyrazole-4-carboxylate1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl esterEINECS 240-224-8DTXSID5073406NSC 75788NSC 221275RefChem:595651DTXCID9035173240-224-85-Amino-4-Carbethoxy-1-Phenylpyrazoleethyl 5-amino-1-phenylpyrazole-4-carboxylate

Weitere Namen anzeigen

AKOS 231-01AKOS B000506AKOS NCG-0076BUTTPARK 19\09-73AKOS BBS-000029405-AMno-4-carbethoxy-1-phenylpyrazole5-amino-4-carboethoxy-1-phenylyrazole

3-Amino-4-carbethoxy-2-phenylpyrazoleMFCD00020731Ethyl 5-amino-1-phenyl-4-pyrazolecarboxylate5-Amino-1-phenyl-1H-pyrazole-4-carboxylic acid ethyl esterNSC-75788NSC-2212755-Amino-4-ethoxycarbonyl-1-phenylpyrazoleEthyl 3-amino-2-phenylpyrazole-4-carboxylate

Datenbank-Bezeichner

CAS: 16078-71-0
PubChem CID: 85270
DTXSID: DTXSID5073406
ChEMBL: CHEMBL1418139
UNII: TA5PP5LH2V
EC Number: 240-224-8
Nikkaji: J286.806G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 70,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 266

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-100 °C (lit.)
Siedepunkt: 373.33 °C · 373.33°C (rough estimate)
Dichte: 1.1818 · 1.1818 (rough estimate)
Brechungsindex: 1.529 · 1.5290 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: 25 mg/mL, · methanol: soluble25mg/mL, clear, colorless
Aggregatzustand: powder to crystal
pka: 0.55 · 0.55±0.10(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 211079 · 211079
InChI: InChI=1S/C12H13N3O2/c1-2-17-12(16)10-8-14-15(11(10)13)9-6-4-3-5-7-9/h3-8H,2,13H2,1H3
InChIKey: AYJIUOZKKTUKKD-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C(N)=C(C(OCC)=O)C=N1
CAS Datenbank: 16078 · 16078-71-0(CAS DataBase Reference)
NIST chemische Informationen: 3 · Ethyl 3-amino-2-phenylpyrazole-4-carboxylate(16078-71-0)
EPA chemische Informationen: 1 H-Pyrazole-4-carboxylic · 1H-Pyrazole-4-carboxylic acid, 5-amino-1-phenyl-, ethyl ester (16078-71-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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 47 reports by companies from 7 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. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29331990
RTECS-Nr.: UQ6392025
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenEthyl 5-amino-1-phenyl-4-pyrazolecarboxylate may be used as internal standard for the GC-MS determination of etomidate [ethyl-1-(1-phenylethyl)-1H-imidazole-5-carboxylate] in mouse brain tissue.