CAS 84547-85-3 4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid (HCID 594685)

基本情報

CAS: 84547-85-3
標準SMILES: Cn1cc(Cl)c(C(=O)O)n1
InChIKey: BZFXEYAWDBWTSY-UHFFFAOYSA-N
分子式: C5H5ClN2O2
平均分子量: 160.56 g/mol
単同位体質量: 160.00395508

名称と識別子

優先名称: 4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC: 4-chloro-1-methylpyrazole-3-carboxylic acid
現地名: 4-クロロ-1-メチル-1H-ピラゾール-3-カルボン酸
英語名: 4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid
分子式: C5H5ClN2O2
分子量: 160.56

名称と別名

4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid84547-85-3DTXSID10344144RefChem:98301DTXCID20295219635-919-14-chloro-1-methylpyrazole-3-carboxylic acid4-Chloro-1-methyl-pyrazole-3-carboxylic acidMFCD018211874-Chloro-1-methyl-1H-pyrazole-3-carboxylicacid1H-Pyrazole-3-carboxylic acid, 4-chloro-1-methyl-4-chloro-1-methyl-3-pyrazolecarboxylic acid

名称をさらに表示

4-クロロ-1-メチル-1H-ピラゾール-3-カルボン酸4-chloro-1-methyl-1H-pyrazole-3-carboxylic acid(SALTDATA: FREE)

SCHEMBL982875ALBB-000015SBB000132STK292394AKOS000304133AC-6340FS-1382ST044227

データベース識別子

CAS: 84547-85-3
PubChem CID: 594685
DTXSID: DTXSID10344144
EC Number: 635-919-1

物性

構造計算による物性

XLogP: 0.7
極性表面積: 55.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 153

物理化学的性質

融点: 219 · 219-221 °C(Solv: acetic acid (64-19-7))
沸点: 327 · 327.0±22.0 °C(Predicted)
比重(密度): 1.56 · 1.56±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 2.78 · 2.78±0.25(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H319 (95.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesEye Irrit. 2 (95.1%)

安全データ

hs_code: 2933199090
hazard_class: IRRITANT

化学と産業

応用分野

使用4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid is a reagent used in the preparation of a library of acylaminoacrylates for fragment-based identification of selective small molecule covalent inhibitors of the cysteine protease papain.