기본 정보
- CAS
4897-25-0- 표준 SMILES
Cn1cnc([N+](=O)[O-])c1Cl- InChIKey
OSJUNMSWBBOTQU-UHFFFAOYSA-N- 분자식
- C4H4ClN3O2
- 평균 분자량
- 161.55 g/mol
- 단동위원소 질량
- 160.9992041
이름 및 식별자
- 우선 이름
- 5-Chloro-1-methyl-4-nitroimidazole
- IUPAC
- 5-chloro-1-methyl-4-nitroimidazole
- 현지명
- 5-클로로-1-메틸-4-니트로이미다졸
- 영어명
- 5-Chloro-1-methyl-4-nitroimidazole
- 분자식
- C4H4ClN3O2
- 분자량
- 161.55
이름 및 동의어
5-CHLORO-1-METHYL-4-NITROIMIDAZOLE4897-25-01H-Imidazole, 5-chloro-1-methyl-4-nitro-PCMNI1-Methyl-5-chloro-4-nitroimidazoleImidazole, 5-chloro-1-methyl-4-nitro-CMNINSC-7852S 50154-9P917JW98BDDTXSID001976461-methyl-4-nitro-5-chloroimidazoles
이름 더 보기
5-클로로-1-메틸-4-니트로이미다졸S-50154-9A(S50154-9)AZATHIOPRINUMTIMTEC-BB SBB003949Azathioprine Impurity 9
RefChem:434467DTXCID60120137225-521-25-Chloro-1-methyl-4-nitro-1H-imidazoleAzathioprine EP Impurity C1-methyl-4-nitro-5-chloroimidazoleMFCD00233664NSC 7852
데이터베이스 식별자
- CAS
4897-25-0- PubChem CID
- 21010
- DTXSID
DTXSID00197646- ChEMBL
CHEMBL1610328- UNII
- P917JW98BD
- EC Number
- 225-521-2
- Nikkaji
- J2.221G
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 63.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 148
실험 및 물리화학적 성질
LogP0.3
Solubility>24.2 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 녹는점
- 148 · 148-150 °C (lit.)
- 끓는 점
- 362.3 · 362.3±22.0 °C(Predicted)
- 밀도
- 1.9518 · 1.9518 (rough estimate)
- 굴절률
- 1.55 · 1.5500 (estimate)
- 저장 조건
- 2 · Inert atmosphere,2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- -1.37 · -1.37±0.61(Predicted)
- 물리적 상태
- 가루
- 색상
- 하얀색
- InChI
- 1S/C4H4ClN3O2/c1-7-2-6-4(3(7)5)8(9)10/h2H,1H3
- InChIKey
- OSJUNMSWBBOTQU-UHFFFAOYSA-N
- SMILES
- Cn1cnc(c1Cl)[N+]([O-])=O
- NIST
- 1 H-imidazole, · 1H-imidazole, 5-chloro-1-methyl-4-nitro-(4897-25-0)
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
REACH registered substance: 5-chloro-1-methyl-4-nitroimidazole (EC: 225-521-2)
1H-Imidazole, 5-chloro-1-methyl-4-nitro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- rtecs
- NI4397100
- HS 번호
- 29332900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 위험 등급
- IRRITANT
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요5-Chloro-1-methyl-4-nitroimidazole is an intermediate in azathioprine synthesis, also present in the end product. It induced contact dermatitis in a man working on azathioprine synthesis. Cross reactivity is possible with imidazoles tioconazole, and econazole.
용도5-Chloro-1-methyl-4-nitroimidazole (CMNI) is suitable for use in the rapid mix experiments to investigate the mechanism of anomalous radiosensitization of mammalian cells by CMNI. It may be used in the synthesis of 5-aryl-1-methyl-4-nitroimidazoles, via Suzuki coupling with arylboronic acids, catalyzed by dichlorobis-(triphenylphosphine)palladium(II), K2CO3 and tetrabutylammonium bromide.
일반 설명5-Chloro-1-methyl-4-nitroimidazole is an 4-nitroimidazole derivative.
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
国药集团化学试剂有限公司
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