기본 정보
- CAS
167316-27-0- 표준 SMILES
Cc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)[C@@H](N)c2ccccc2)cc1- InChIKey
UOPFIWYXBIHPIP-SFTDATJTSA-N- 분자식
- C21H22N2O2S
- 평균 분자량
- 366.5 g/mol
- 단동위원소 질량
- 366.14019912
이름 및 식별자
- 우선 이름
- (1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamine
- IUPAC
- N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide
- 영어명
- (1S,2S)-(+)-N-(4-Toluenesulfonyl)-1,2-diphenylethylenediamine
- 분자식
- C21H22N2O2S
- 분자량
- 366.48
이름 및 동의어
(1S,2S)-(+)-N-p-Tosyl-1,2-diphenylethylenediamineRefChem:393978626-353-6167316-27-0(S,S)-TSDPEN(1S,2S)-(+)-N-(4-Toluenesulfonyl)-1,2-diphenylethylenediamineN-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamideN-((1S,2S)-2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamideMFCD03095684Benzenesulfonamide, N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methyl-C21H22N2O2SN-[(1S,2S)-2-amino-1,2-diphenyl-ethyl]-4-methyl-benzenesulfonamide
이름 더 보기
2S)-(+)-N-p-Tosyl-12-diphenylethylenediaMine(1S,2S)-(+)-N-(4-Toluenesulfonyl)-1,2-(1S,2S)-N-P-TOSYL-1,2-DIPHENYLETHYLENE-D(1S,2S)-N-Tosyl-1,2-diphenylethylene-1,2-diamine(1S,2S)-(-)-N-P-TOSYL-1,2-DIPHENYLETHYLENEDIAMINE
(S,S)-N-(p-Toluenesulfonyl)-1,2-diphenylethylenediamine(1s,2s)-n-(p-toluenesulfonyl)-1,2-diphenylethanediamine(IS,2S)-TsDPENCBiol_000203(1S,2S)-TSDPENSCHEMBL130104orb2940239CHEMBL5306136
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 80.6 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 511
물리화학적 성질
- 녹는점
- 128 · 128-131 °C (lit.)
- 끓는 점
- 537.3 · 537.3±60.0 °C(Predicted)
- 밀도
- 1.144 · 1.1440 (rough estimate)
- 굴절률
- 30 ° · 30 ° (C=1, CHCl3)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 뜨거운 아세토니트릴에 대한 용해도(거의 투명함).
- 산도 계수 (pKa)
- 10.76 · 10.76±0.50(Predicted)
- 물리적 상태
- 수정 같은
- 색상
- 하얀색
- InChI
- InChI=1S/C21H22N2O2S/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17/h2-15,20-21,23H,22H2,1H3/t20-,21-/m0/s1
- InChIKey
- UOPFIWYXBIHPIP-SFTDATJTSA-N
- SMILES
- C1(S(N[C@@H](C2=CC=CC=C2)[C@@H](N)C2=CC=CC=C2)(=O)=O)=CC=C(C)C=C1
화학적 성질
White to slightly yellow crystalline powder
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (54.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 84 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (54.8%)
안전 데이터
- wgk
- 3
- HS 번호
- 29242990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도(1S,2S)-N-(p-Toluenesulfonyl)-1,2-diphenylethanediamine is used as a catalyst in the synthesis of keramamine C, a carboline alkaloid that is isolated from the Okinawan sponge Amphimedon sp. (1S,2S)-N-(p-Toluenesulfonyl)-1,2-diphenylethanediamine is also used as a catalyst in the synthesis of Tolvaptan (T536650), a selective oral vasopressin V2-receptor agonist that is used to treat hyponatremia.
일반 설명We are committed to bringing you Greener Alternative Products, which adhere to one or more of The 12 Principles of Greener Chemistry. This product has been enhanced for catalytic efficiency. Click here for more information.
상·하류 제품 정보
상류 원료
공급사100 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
绍兴赜军生物医药科技有限公司0575-82126188 15395856318
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都丽凯手性技术有限公司028-85247892 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
관련 반응
29건
화합물 노트
불러오는 중…