1,3-Dimethyl-5-((1-methyl-2-pyrrolidinylidene)ethylidene)-2-thioxoimidazolidine-4-one
기본 정보
- CAS
2445-60-5- 표준 SMILES
CN1C(=O)/C(=C\C=C2/CCCN2C)N(C)C1=S- InChIKey
SXRPCRZFBUCPSR-KZZDLZNXSA-N- 분자식
- C12H17N3OS
- 평균 분자량
- 251.35 g/mol
- 단동위원소 질량
- 251.10923335
이름 및 식별자
- 우선 이름
- 1,3-Dimethyl-5-((1-methyl-2-pyrrolidinylidene)ethylidene)-2-thioxoimidazolidine-4-one
- IUPAC
- (5E)-1,3-dimethyl-5-[(2E)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one
- 영어명
- 1,3-Dimethyl-5-[(1-methyl-2-pyrrolidinylidene)ethylidene]-2-thioxo-4-imidazolidinone
- 분자식
- C12H17N3OS
- 분자량
- 251.35
이름 및 동의어
EINECS 219-490-42445-60-5NSC 1196781,3-Dimethyl-5-((1-methyl-2-pyrrolidinylidene)ethylidene)-2-thioxoimidazolidine-4-one1,3-DIMETHYL-5-[(1-METHYL-2-PYRROLIDINYLIDENE)ETHYLIDENE]-2-THIOXOIMIDAZOLIDINE-4-ONERefChem:218741219-490-4MLS001018621ZINC4747169SMR000354824WAY-629545CHEMBL1343166
이름 더 보기
1,3-dimethyl-5-((1-methyl-2-pyrrolidinyl-idene)et1,3-dimethyl-5-[(1-methyl-2-pyrrolidinylidene)ethylidene]t1,3-Dimethyl-5-[(1-methyl-2-pyrrolidinylidene)-ethylidene]-2-thioxoimidazol1,3-DIMETHYL-5-[2-(1-METHYL-2-PYRROLIDINYLIDENE)ETHYLIDENE]-2-THIOHYDANTOINE1,3-DIMETHYL-5-((1-METHYL-2-PYRROLIDINYL -IDENE)ETHYLIDENE)THIOXOIMIDAZOLIDINONE1,3-Dimethyl-5-[(1-methyl-2-pyrrolidinylidene)ethylidene]-2-thioxo-4-imidazolidinone1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-thioxo-4-imidazolidinone1,3-Dimethyl-5-(2-(1-methylpyrrolidine-2-ylidene)ethylidene)-2-thioxoimidazolidin-4-one
SCHEMBL13026074BDBM88917cid_62464481,3-Dimethyl-5-[2-(1-methyl-2-pyrrolidinylidene)ethylidene]-2-thiohydantoinHMS2638H14MFCD01457437STK396581AKOS001032221
데이터베이스 식별자
- CAS
2445-60-5- PubChem CID
- 6246448
- ChEMBL
CHEMBL1343166- EC Number
- 219-490-4
- Nikkaji
- J216.086B
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 58.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 427
물리화학적 성질
- 녹는점
- 197 · 197-201 °C(lit.)
- 끓는 점
- 333.6 · 333.6±52.0 °C(Predicted)
- 밀도
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.32 · 6.32±0.20(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 2.6% (1 of 39) of reports.
Warning
H315 (97.4%): 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 39 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 CategoriesSkin Irrit. 2 (97.4%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
관련 반응
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