기본 정보
- CAS
57489-77-7- 표준 SMILES
Clc1cc(Cl)n2nccc2n1- InChIKey
JMTFWCYVZOFHLR-UHFFFAOYSA-N- 분자식
- C6H3Cl2N3
- 평균 분자량
- 188.01 g/mol
- 단동위원소 질량
- 186.97040246
이름 및 식별자
- 우선 이름
- 5,7-Dichloropyrazolo[1,5-a]pyrimidine
- IUPAC
- 5,7-dichloropyrazolo[1,5-a]pyrimidine
- 영어명
- 5,7-Dichloropyrazolo[1,5-a]pyrimidine
- 분자식
- C6H3Cl2N3
- 분자량
- 188.01
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
57489-77-7- PubChem CID
- 11074154
- DTXSID
DTXSID50454231- ChEMBL
CHEMBL3747320- EC Number
- 890-692-8
- Nikkaji
- J1.087.013E
물성
구조 계산 물성
- XLogP
- 2.2
- 극성 표면적
- 30.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 155
물리화학적 성질
- 녹는점
- 68 · 68-71 °C(Solv: ethanol (64-17-5))
- 밀도
- 1.69 · 1.69±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 산도 계수 (pKa)
- -1.68 · -1.68±0.30(Predicted)
- 물리적 상태
- Solid
- 색상
- Off-white to yellow
- InChI
- InChI=1S/C6H3Cl2N3/c7-4-3-5(8)11-6(10-4)1-2-9-11/h1-3H
- InChIKey
- JMTFWCYVZOFHLR-UHFFFAOYSA-N
- SMILES
- C12=CC=NN1C(Cl)=CC(Cl)=N2
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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.
유해성 정보
안전 데이터
- HS 번호
- 2933599590
화학 및 산업
응용 분야
용도5,7-Dichloropyrazolo[1,5-a]pyrimidine is a pharmaceutical intermediate compound that can be used in a palladium-catalysed pharmaceutical synthesis cross-coupling reaction. 2,4-Dichloroquinoline reacts with benzylzinc and phenylzinc reagents in the presence of catalytic quantities of palladium complexes to yield only α-substituted products.2,4-Dichloroquinolines have been found to react with benzylzinc and phenylzinc reagents in catalytic amounts of palladium compounds to produce only α-substituted products. LiCl was found to be an effective additive for γ-selective coupling reactions. These α- or γ-selective coupling conditions are applicable to the reaction of 5,7-Dichloropyrazolo[1,5-a]pyrimidine and biphenylmethyl zinc reagents in the synthesis of angiotensin II receptor antagonists. This regioselectivity should be generally applicable to other α,γ-dichloropyrazine systems[1].
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