CAS 960613-96-1 3-Bromo-5-chloropyrazolo(1,5-a)pyrimidine (HCID 45480507)

基本情報

CAS: 960613-96-1
標準SMILES: Clc1ccn2ncc(Br)c2n1
InChIKey: IYSBSUPWYUVHKG-UHFFFAOYSA-N
分子式: C6H3BrClN3
平均分子量: 232.46 g/mol
単同位体質量: 230.91988688

名称と識別子

優先名称: 3-Bromo-5-chloropyrazolo(1,5-a)pyrimidine
IUPAC: 3-bromo-5-chloropyrazolo[1,5-a]pyrimidine
現地名: 3-ブロモ-5-クロロピラゾロ[1,5-A]ピリミジン
英語名: 3-BROMO-5-CHLOROPYRAZOLO[1,5-A]PYRIMIDINE
分子式: C6H3BrClN3
分子量: 232.47

名称と別名

3-bromo-5-chloropyrazolo[1,5-a]pyrimidine960613-96-1DTXSID606704203-Bromo-5-chloropyrazolo(1,5-a)pyrimidineRefChem:277549DTXCID10621169863-313-93-bromo-5-chloro-pyrazolo[1,5-a]pyrimidineMFCD11520857SCHEMBL139817AKOS005073901CS-W019638

名称をさらに表示

3-ブロモ-5-クロロピラゾロ[1,5-A]ピリミジンPyrazolo[1,5-a]pyrimidine, 3-bromo-5-chloro-3-BROMO-5-CHLOROPYRAZOLO[1,5-A]PYRIMIDINE ISO 9001：2015 REACH

SB11049SY097768EN300-268699BCP27755AM20120389FT-0681736SCHEMBL15718904SBB097980

データベース識別子

CAS: 960613-96-1
PubChem CID: 45480507
DTXSID: DTXSID60670420
EC Number: 863-313-9

物性

構造計算による物性

XLogP: 2
極性表面積: 30.2 Å²
水素結合供与体数: 0
水素結合受容体数: 2
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

比重(密度): 2.03 · 2.03±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): -2.51 · -2.51±0.40(Predicted)
InChI: InChI=1S/C6H3BrClN3/c7-4-3-9-11-2-1-5(8)10-6(4)11/h1-3H
InChIKey: IYSBSUPWYUVHKG-UHFFFAOYSA-N
SMILES: C12=C(Br)C=NN1C=CC(Cl)=N2

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2933599590
hazard_class: IRRITANT

化学と産業

応用分野 · 2 件

説明3-Bromo-5-chloropyrazolo[1,5-a]pyrimidine is a versatile heterocyclic structural unit used in pharmaceuticals and agrochemicals. It is a key intermediate in the synthesis of kinase inhibitors, antiviral agents, and crop protection active substances. Its bromine and chlorine substituents can be further selectively functionalized.

使用3-Bromo-5-chloropyrazolo[1,5-A]pyrimidine shows much similarity to 4H-Pyrazolo[1,5-a]pyrimidin-7-one which is a moiety present in a variety of chemical anti-inflammatory and antischistosomal drugs.