1-(3,4-Dimethylphenyl)-3-methyl-3-pyrazolin-5-one

HCID 11735829

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 277299-70-4
Standard-SMILES: Cc1cc(=O)n(-c2ccc(C)c(C)c2)[nH]1
InChIKey: HBWBJCSXUJIDGN-UHFFFAOYSA-N
Summenformel: C12H14N2O
Durchschnittliche Molmasse: 202,25 g/mol
Monoisotopische Masse: 202,11061307

Namen und Bezeichner

Bevorzugter Name: 1-(3,4-Dimethylphenyl)-3-methyl-3-pyrazolin-5-one
IUPAC: 2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
Englischer Name: 2-(3,4-Dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazol-3-one
Summenformel: C12H14N2O
Molmasse: 202.25

Namen und Synonyme

277299-70-42-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3(2H)-one2-(3,4-Dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazol-3-one2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one3H-Pyrazol-3-one, 2-(3,4-dimethylphenyl)-1,2-dihydro-5-methyl-2-(3,4-Dimethyl-phenyl)-5-methyl-1,2-dihydro-pyrazol-3-one2AK83UFD4XRefChem:422859811-454-11-(3,4-Dimethylphenyl)-3-methyl-3-pyrazolin-5-one1-(3,4-dimethylphenyl)-3-methyl-1H-pyrazol-5-ol925633-57-4

Weitere Namen anzeigen

EltroMbopag IIELTROMBOPAG INTEltrombopag Impurity 35Eltrombopag Intermediate 1Eltrombopag olamine Intermediate 4

MFCD097959802-(3,4-dimethylphenyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one1-(3,4-Dimethylphenyl)-3-methyl-5-pyrazoloneUNII-2AK83UFD4XAKOS025394595AS-19752D50642-(3,4-Dimethylphenyl)-5-methyl- 1H-pyrazol-3(2H)-one

Datenbank-Bezeichner

CAS: 277299-70-4
PubChem CID: 11735829
DTXSID: DTXSID90471326
UNII: 2AK83UFD4X
EC Number: 811-454-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 298

Physikochemische Eigenschaften

Schmelzpunkt: 121 to · 121.0 to 125.0 °C
Siedepunkt: 338.5 · 338.5±52.0 °C(Predicted)
Dichte: 1.121 · 1.121
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 0.79 · 0.79±0.40(Predicted)
Farbe: Pale Beige to Light Beige
InChI: InChI=1S/C12H14N2O/c1-8-4-5-11(6-9(8)2)14-12(15)7-10(3)13-14/h4-7,13H,1-3H3
InChIKey: HBWBJCSXUJIDGN-UHFFFAOYSA-N
SMILES: N1C(C)=CC(=O)N1C1=CC=C(C)C(C)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Sicherheitsdaten

hs_code: 2933.19.9000

Chemie und Industrie

Anwendungen

Verwenden2-(3,4-Dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazol-3-one, is an impurity of Eltrombopag (E508000), which is agonist of the Thrombopoietin (Tpo) receptor, used as treatment for thrombocytopenia.