CAS 29274-24-6 5-Chloropyrazolo(1,5-a)pyrimidine (HCID 21071759)

基本情報

CAS: 29274-24-6
標準SMILES: Clc1ccn2nccc2n1
InChIKey: WEPRLWNMBTYGGD-UHFFFAOYSA-N
分子式: C6H4ClN3
平均分子量: 153.57 g/mol
単同位体質量: 153.00937481

名称と識別子

優先名称: 5-Chloropyrazolo(1,5-a)pyrimidine
IUPAC: 5-chloropyrazolo[1,5-a]pyrimidine
現地名: 5-クロロピラゾロ[1,5-A]ピリミジン
英語名: 5-Chloropyrazolo[1,5-a]pyrimidine
分子式: C6H4ClN3
分子量: 153.57

名称と別名

5-chloropyrazolo[1,5-a]pyrimidine29274-24-6DTXSID406105015-Chloropyrazolo(1,5-a)pyrimidineRefChem:302669DTXCID90561256812-022-5Pyrazolo[1,5-a]pyrimidine, 5-chloro-MFCD040356835-Chloro-pyrazolo[1,5-a]pyrimidineSCHEMBL405358CS-D1734

名称をさらに表示

5-クロロピラゾロ[1,5-A]ピリミジンLarotinib Impurity 2Larotrectinib CPP ImpurityWEPRLWNMBTYGGD-UHFFFAOYSA-N5-Chloropyrazolo[1,5-a]py...5-chlorpyrazole [1,5-a] pyrimidine5-Chloropyrazole [1,5-a] pyrimidine5-Chloropyrazolo[1,5-a]pyrimidine 97%3-(2,5-dioxopyrrolidin-5-yl)propanoicacid

AKOS005073889BG-0020FS-2831PB23376SY009281BCP04275SCHEMBL22835191SBB086949

データベース識別子

CAS: 29274-24-6
PubChem CID: 21071759
DTXSID: DTXSID40610501
EC Number: 812-022-5

物性

構造計算による物性

XLogP: 1.3
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: 10
形式電荷: 0
複雑度: 130

物理化学的性質

比重(密度): 1.51 · 1.51±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): -0.49 · -0.49±0.30(Predicted)
InChI: InChI=1S/C6H4ClN3/c7-5-2-4-10-6(9-5)1-3-8-10/h1-4H
InChIKey: WEPRLWNMBTYGGD-UHFFFAOYSA-N
SMILES: C12=CC=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, 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 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

ridadr: UN2811
hs_code: 2933599590
hazard_class: IRRITANT

化学と産業

応用分野 · 2 件

説明5-Chloropyrazolo[1,5-a]pyrimidine is formed by replacing the hydrogen atom at position 5 of the pyrazolo[1,5-a]pyrimidine compound structure with a chlorine atom. It can serve as a pharmaceutical intermediate for synthesising other bioactive compounds. Pyrazolo[1,5-a]pyrimidine derivatives function as ATP-competitive and allosteric inhibitors of protein kinases, with those targeting the epidermal growth factor receptor (EGFR) demonstrating potential in the treatment of non-small cell lung cancer (NSCLC).

使用5-Chloropyrazolo[1,5-a]pyrimidine was used in the preparation of β-substituted biarylphenylalanine amides as selective amino amide dipeptidyl peptidase IV inhibitors for treatment of type 2 diabetes.