4-ブロモ-1-メチル-1H-ピラゾール-5-カルボン酸

4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid

HCID 673686CAS 84547-84-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1ncc(Br)c1C(=O)O
InChIKey: YXIJCAVZGBGUKM-UHFFFAOYSA-N
分子式: C5H5BrN2O2
平均分子量: 205.01 g/mol
単同位体質量: 203.95344

名称と識別子

優先名称: 4-Bromo-1-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 4-bromo-1-methylpyrazole-5-carboxylic acid
現地名: 4-ブロモ-1-メチル-1H-ピラゾール-5-カルボン酸
英語名: 4-bromo-1-methylpyrazole-3-carboxy acid
分子式: C5H5BrN2O2
分子量: 205.01

名称と別名

84547-84-24-bromo-1-methyl-1H-pyrazole-5-carboxylic acidDTXSID00350097RefChem:519005DTXCID20301167673-169-74-Bromo-2-methyl-2H-pyrazole-3-carboxylic acid4-bromo-2-methylpyrazole-3-carboxylic acidMFCD004639824-bromo-1-methylpyrazole-5-carboxylic acid4-Bromo-1-methylpyrazole-3-carboxy acidTimTec1_000450

名称をさらに表示

4-ブロモ-1-メチル-1H-ピラゾール-5-カルボン酸4-ブロモ-2-メチル-2H-ピラゾール-3-カルボン酸1-Methyl-4-bromopyrazole-5-carboxylic acid4-bromo-2-methyl-3-pyrazolecarboxylic acid4-bromo-1-methyl-1H-pyrazole-5-carboxylic acid(SALTDATA: FREE)

1H-Pyrazole-5-carboxylic acid, 4-bromo-1-methyl-MLS000685520SCHEMBL1357879CHEMBL1899934HMS1535E10HMS2618K16ALBB-004720SBB000440

データベース識別子

CAS: 84547-84-2
PubChem CID: 673686
DTXSID: DTXSID00350097
ChEMBL: CHEMBL1899934
EC Number: 673-169-7

物性

構造計算による物性

XLogP: 0.8
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: 235 · 235-236 °C
沸点: 347.4 · 347.4±27.0 °C(Predicted)
比重(密度): 1.93 · 1.93±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 1.75 · 1.75±0.37(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hazard_class: IRRITANT

化学と産業

上流・下流製品情報

上流原料

ジイソプロピルアミンアセトン 4-ブロモ-1-メチルピラゾール臭化物ブチルリチウム 4-ブロモ-1,5-ジメチル-1H-ピラゾールテトラヒドロフラン炭素ジオン

サプライヤー50 社

上海康恩博医药科技有限公司17510465506 · [email protected]

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

杭州鸿喜生物医药科技有限公司18989489206 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

苏州启航生物科技有限公司18151111370 · [email protected]