(4-(4-(4-Dimethylaminobenzyliden-1-yl)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid

HCID 776848

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 117573-89-4
標準SMILES: CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(N(C)C)cc1
InChIKey: UULQWQZZJJLJPF-UHFFFAOYSA-N
分子式: C20H19N3O3
平均分子量: 349.4 g/mol
単同位体質量: 349.14264147

名称と識別子

優先名称: (4-(4-(4-Dimethylaminobenzyliden-1-yl)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
IUPAC: 4-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
英語名: (4-(4-(4-dimethylaminobenzyliden-1-yl)-3-methyl-5-oxo-2-pyrazolin-1-yl)benzoic acid
分子式: C20H19N3O3
分子量: 349.38

名称と別名

117573-89-44-[4-[[4-(Dimethylamino)phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzoic acid4-(4-((4-(Dimethylamino)phenyl)methylene)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzoic acidRefChem:402088EC 410-430-4(4-(4-(4-DIMETHYLAMINOBENZYLIDEN-1-YL)-3-METHYL-5-OXO-2-PYRAZOLIN-1-YL)BENZOIC ACID410-430-4SCHEMBL5706389DTXSID9011161401-(4-Carboxyphenyl)-4-(4-dimethylaminobenzylidene)-3-methyl-2-pyrazolin-5-one4-(4-{[4-(Dimethylamino)phenyl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acidBenzoic acid, 4-[4-[[4-(dimethylamino)phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-

データベース識別子

CAS: 117573-89-4
PubChem CID: 776848
DTXSID: DTXSID901116140
EC Number: 410-430-4

物性

構造計算による物性

XLogP: 3
極性表面積: 73.2 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 26
形式電荷: 0
複雑度: 610

物理化学的性質

融点: 310 °C · >310 °C
沸点: 569.6 · 569.6±60.0 °C(Predicted)
比重(密度): 1.22 · 1.22±0.1 g/cm3(Predicted)
酸解離定数(Pka): 4.26 · 4.26±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

H413: May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 2 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/9203

Hazard Classes and Categories · 2 件

Hazardous to the aquatic environment (chronic) - category 4

Aquatic Chronic 4

安全データ

tsca: TSCA listed
risk_code: 53
safety_code: 61

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 4-[4-[[4-(dimethylamino)phenyl]methylene]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-: ACTIVE

サプライヤー2 社

陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]

XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]

化合物ノート

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