5-Chloropyrazolo(1,5-a)pyrimidine

HCID 21071759

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 29274-24-6
표준 SMILES: Clc1ccn2nccc2n1
InChIKey: WEPRLWNMBTYGGD-UHFFFAOYSA-N
분자식: C6H4ClN3
평균 분자량: 153.57 g/mol
단동위원소 질량: 153.00937481

이름 및 식별자

우선 이름: 5-Chloropyrazolo(1,5-a)pyrimidine
IUPAC: 5-chloropyrazolo[1,5-a]pyrimidine
영어명: 5-Chloropyrazolo[1,5-a]pyrimidine
분자식: C6H4ClN3
분자량: 153.57

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 30.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 130

물리화학적 성질

밀도: 1.51 · 1.51±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

ridadr: UN2811
HS 번호: 2933599590
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 2건

개요5-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).

용도5-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.