CAS 277299-70-4 1-(3,4-Dimethylphenyl)-3-methyl-3-pyrazolin-5-one (HCID 11735829)

基本情報

CAS: 277299-70-4
標準SMILES: Cc1cc(=O)n(-c2ccc(C)c(C)c2)[nH]1
InChIKey: HBWBJCSXUJIDGN-UHFFFAOYSA-N
分子式: C12H14N2O
平均分子量: 202.25 g/mol
単同位体質量: 202.11061307

名称と識別子

優先名称: 1-(3,4-Dimethylphenyl)-3-methyl-3-pyrazolin-5-one
IUPAC: 2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
現地名: 1-(3,4-ジメチルフェニル)-3-メチル-5-ピラゾロン
英語名: 2-(3,4-Dimethylphenyl)-1,2-dihydro-5-methyl-3H-pyrazol-3-one
分子式: C12H14N2O
分子量: 202.25

名称と別名

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

名称をさらに表示

1-(3,4-ジメチルフェニル)-3-メチル-5-ピラゾロン2-(3,4-ジメチルフェニル)-1,2-ジヒドロ-5-メチル-3H-ピラゾール-3-オン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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.6
極性表面積: 32.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 298

物理化学的性質

融点: 121 to · 121.0 to 125.0 °C
沸点: 338.5 · 338.5±52.0 °C(Predicted)
比重(密度): 1.121 · 1.121
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 0.79 · 0.79±0.40(Predicted)
色: ペールベージュからライトベージュ
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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

安全データ

hs_code: 2933.19.9000

化学と産業

応用分野

使用2-(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.