기본 정보
- CAS
109010-60-8- 표준 SMILES
CC(C)(C)OC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21- InChIKey
QTEDVVHLTMELTB-LBPRGKRZSA-N- 분자식
- C16H22N2O3
- 평균 분자량
- 290.36 g/mol
- 단동위원소 질량
- 290.16304256
이름 및 식별자
- 우선 이름
- 1,1-Dimethylethyl ((3S)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate
- IUPAC
- tert-butyl 2-[(3S)-3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
- 영어명
- S-ATBA
- 분자식
- C16H22N2O3
- 분자량
- 290.36
이름 및 동의어
109010-60-8UNII-5WJ869A7AY5WJ869A7AY1,1-Dimethylethyl ((3S)-3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetateDTXSID80148797EC 700-294-71H-1-Benzazepine-1-acetic acid, 3-amino-2,3,4,5-tetrahydro-2-oxo-, 1,1-dimethylethyl ester, (3S)-BENAZEPRIL HYDROCHLORIDE IMPURITY F [EP IMPURITY](S)-1,1-Dimethylethyl 3-amino-2-oxo-2,3,4,5-tetrahydro-1H-benz[b]azepin-1-acetate1H-1-BENZAZEPINE-1-ACETIC ACID, 3-AMINO-2,3,4,5-TETRAHYDRO-2-OXO-, 1,1-DIMETHYLETHYL ESTER, (S)-BENAZEPRIL HYDROCHLORIDE IMPURITY F (EP IMPURITY)(S)-1,1-DIMETHYLETHYL 3-AMINO-2-OXO-2,3,4,5-TETRAHYDRO-1H-BENZ(B)AZEPIN-1-ACETATE
이름 더 보기
BENAZEPRIL HCLBNZs-atba3S-amino-298.5+%byHPLCS-ATBA USP/EP/BPT-butyl,3S-amino-2,3Benazepril Impurity 6S-ATBA (Benazepril Intermediate)Benazepril USP Related Compound F
(S)-1-[(tert-Butyloxycarbonyl)methyl]-3-amino-2,3,4,5-tetrahydro-1H-[1]benzazepin-2-one1,1-Dimethylethyl [(3S)-3-Amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]acetate(S)-1-((TERT-BUTYLOXYCARBONYL)METHYL)-3-AMINO-2,3,4,5-TETRAHYDRO-1H-(1)BENZAZEPIN-2-ONERefChem:71111DTXCID7071288Tert-butyl-(S)-(3-amino-2-oxo-2,3,4,5-tetrahydro-benzazepin-1-yl)acetate(3S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benzazepine-1-acetic acid 1,1-dimethylethyl ester600-892-7
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 72.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 403
물리화학적 성질
- 녹는점
- 115 · 115-116°C
- 끓는 점
- 483.2 · 483.2±45.0 °C(Predicted)
- 밀도
- 1.133 · 1.133±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- 용해도
- 34 mg/mL, · DMSO: ~34mg/mL, 가용성
- 산도 계수 (pKa)
- 7.37 · 7.37±0.20(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
- 주요 응용
- 의약품(소분자)
- InChI
- InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3/t12-/m0/s1
- InChIKey
- QTEDVVHLTMELTB-LBPRGKRZSA-N
- SMILES
- N1(CC(OC(C)(C)C)=O)C2=CC=CC=C2CC[C@H](N)C1=O
화학적 성질
Off-White Solid
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 66.7% (2 of 3) of all reports.
Warning
H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P271, P272, P280, P302+P352, P304+P340, P319, P321, P332+P317, P333+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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
유해성 정보
Regulatory InformationStatus: Active Update: 11-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29928
Hazard Classes and Categories
Skin Irrit. 2 (33.3%)
Not Classified
안전 데이터
- wgk
- 2
- rtecs
- CX7065000
- HS 번호
- 2933790002
- safety_code
- 22-24/25
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도S-ATBA is an intermediate in the synthesis of benazepril.
상·하류 제품 정보
상류 원료
공급사100 곳
国药集团化学试剂有限公司86-21-63210123 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
淮安嘉目生物科技有限公司0517-83187139 18205232085 · [email protected]
Syntechem Co.,Ltd[email protected]
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