기본 정보
- CAS
764650-97-7- 표준 SMILES
Cc1ccc(-c2ccccc2)n1[C@@H]1CCCC[C@H]1NC(=S)N[C@H](C(=O)N(CC(C)C)CC(C)C)C(C)(C)C- InChIKey
RIAIKFUBJYQDBD-CRXYYGHGSA-N- 분자식
- C32H50N4OS
- 평균 분자량
- 538.8 g/mol
- 단동위원소 질량
- 538.3705334
이름 및 식별자
- 우선 이름
- (2S)-3,3-Dimethyl-2-(((1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl)thioureido)-N,N-bis(2-isobutyl)butanamide
- IUPAC
- (2S)-3,3-dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenylpyrrol-1-yl)cyclohexyl]carbamothioylamino]-N,N-bis(2-methylpropyl)butanamide
- 영어명
- (2S)-3,3-Dimethyl-2-[[[[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]amino]thioxomethyl]amino]-N,N-bis(2-methylpropyl)butanamide
- 분자식
- C32H50N4OS
- 분자량
- 538.83
이름 및 동의어
(2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide(2S)-3,3-Dimethyl-2-(((1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl)thioureido)-N,N-bis(2-isobutyl)butanamideRefChem:398488636-030-1764650-97-7(2S)-3,3-dimethyl-2-({[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}amino)-N,N-bis(2-methylpropyl)butanamide(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenylpyrrol-1-yl)cyclohexyl]carbamothioylamino]-N,N-bis(2-methylpropyl)butanamideButanamide,3,3-dimethyl-2-[[[[(1R,2R)-2-(2-methyl-5-phenyl-1H-pyrrol-1-yl)cyclohexyl]amino]thioxomethyl]amino]-N,N-bis(2-methylpropyl)-,(2S)-DTXSID30470116AKOS025394832CS-0197949EN300-23840594
이름 더 보기
(2S)-3,3-Dimethyl-2-[[(1R,2R)-2-(2-methyl-5-phenyl-1-pyrrolyl)cyclohexyl]thioureido]-N,N-bis(2-isobutyl)butanamide 97%(2S)-3,3-dimethyl-2-({[(1R,2R)-2-(2-methyl-5-pheny l-1H-pyrrol-1-yl)cyclohexyl]carbamothioyl}amino)- N,N-bis(2-methylpropyl)butanamide
물성
구조 계산 물성
- XLogP
- 7.7
- 극성 표면적
- 81.4 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 747
물리화학적 성질
- 녹는점
- 143 · 143-147 °C
- 끓는 점
- 641.9 · 641.9±65.0 °C(Predicted)
- 밀도
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.74 · 12.74±0.40(Predicted)
- 물리적 상태
- powder
- InChIKey
- RIAIKFUBJYQDBD-CRXYYGHGSA-N
- SMILES
- CC(C)CN(CC(C)C)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1n2c(C)ccc2-c3ccccc3)C(C)(C)C
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 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 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Catalyst for acyl-Pictet-Spengler and acyl-Mannich reactions.
공급사5 곳
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海安屹诺生物医药科技有限公司021-34625901 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
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