1-メチル-4-ニトロ-1H-ピラゾール-5-カルボン酸

1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid

HCID 592623

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 92534-69-5
標準SMILES: Cn1ncc([N+](=O)[O-])c1C(=O)O
InChIKey: ANGMMUPJSXUXGY-UHFFFAOYSA-N
分子式: C5H5N3O4
平均分子量: 171.11 g/mol
単同位体質量: 171.02800564

名称と識別子

優先名称: 1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid
IUPAC: 1-methyl-4-nitropyrazole-5-carboxylic acid
現地名: 1-メチル-4-ニトロ-1H-ピラゾール-5-カルボン酸
英語名: 2-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid
分子式: C5H5N3O4
分子量: 171.11

名称と別名

1-Methyl-4-nitro-1H-pyrazole-5-carboxylic acid92534-69-5DTXSID50343838RefChem:434387DTXCID30294915673-168-12-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid2-methyl-4-nitropyrazole-3-carboxylic acid1-Methyl-4-nitro-5-pyrazolecarboxylic acidMFCD002227382-Methyl-4-nitro-2H-pyrazole-3-carboxylicacid1-methyl-4-nitropyrazole-5-carboxylic acid

名称をさらに表示

1-メチル-4-ニトロ-1H-ピラゾール-5-カルボン酸AKOS B000133TIMTEC-BB SBB000165ART-CHEM-BB B0001331-methyl-4-nitro-1H-pyrazole-5-carboxylate2-Methyl-4-nitro-2H-pyrazol-3-carboxylic acid

1H-Pyrazole-5-carboxylic acid, 1-methyl-4-nitro-2-Methyl-4-nitro-pyrazole-3-carboxylic acidCambridge id 5182765Oprea1_602789CHEMBL394437SCHEMBL3998201ALBB-004723BBL013078

データベース識別子

CAS: 92534-69-5
PubChem CID: 592623
DTXSID: DTXSID50343838
ChEMBL: CHEMBL394437
EC Number: 673-168-1
Nikkaji: J944.305C

物性

構造計算による物性

XLogP: -0.1
極性表面積: 101 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: 1
重原子数: 12
形式電荷: 0
複雑度: 213

物理化学的性質

融点: 160 · 160-161°C
沸点: 399 · 399.0±27.0 °C(Predicted)
比重(密度): 1.72 · 1.72±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 2.1 · 2.10±0.50(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.