3-ブロモ-4-クロロ-1H-ピラゾロ[3,4-D]ピリミジン

3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine

HCID 178478394

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 90914-41-3
標準SMILES: Clc1ncnc2[nH]nc(Br)c12
InChIKey: MDFHFCAMBZNSLV-UHFFFAOYSA-N
分子式: C5H2BrClN4
平均分子量: 233.45 g/mol
単同位体質量: 231.91514

名称と識別子

優先名称: 3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
IUPAC: 3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine
現地名: 3-ブロモ-4-クロロ-1H-ピラゾロ[3,4-D]ピリミジン
英語名: 3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]PYRIMIDINE
分子式: C5H2BrClN4
分子量: 233.45

名称と別名

3-Bromo-4-chloro-1H-pyrazolo[3,4-d]pyrimidineDTXSID403211053-Bromo-4-chloro-1H-pyrazolo(3,4-d)pyrimidineRefChem:498602DTXCID60272226692-620-990914-41-33-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidineMFCD082761651H-PYRAZOLO[3,4-D]PYRIMIDINE, 3-BROMO-4-CHLORO-NSC370382SCHEMBL473315

名称をさらに表示

3-ブロモ-4-クロロ-1H-ピラゾロ[3,4-D]ピリミジン3-broMo-4-chloropyrazolopyriMidine3-BROMO-4-CHLORO-1H-PYRAZOLO[3,4-D]PYRIMIDINE ISO 9001：2015 REACH

SCHEMBL6431494MDFHFCAMBZNSLV-UHFFFAOYSA-NAC-954SC1531AKOS015851123CS-W003500MF-0733NSC-370382

データベース識別子

CAS: 90914-41-3
PubChem CID: 340228

物性

構造計算による物性

XLogP: 2.2
極性表面積: 54.5 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: 0
重原子数: 11
形式電荷: 0
複雑度: 157

物理化学的性質

沸点: 270.3 · 270.3±50.0 °C(Predicted)
比重(密度): 2.41 · 2.41±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 8.36 · 8.36±0.20(Predicted)
InChI: InChI=1S/C5H2BrClN4/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H,8,9,10,11)
InChIKey: MDFHFCAMBZNSLV-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C2C(Br)=NNC2=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 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 CategoriesAcute Tox. 3 (33.3%)；Acute Tox. 4 (66.7%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (66.7%)