(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
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기본 정보
- CAS
64838-55-7- 표준 SMILES
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O- InChIKey
ZNQRGUYIKSRYCI-APPZFPTMSA-N- 분자식
- C11H17NO4S
- 평균 분자량
- 259.32 g/mol
- 단동위원소 질량
- 259.0878292
이름 및 식별자
- 우선 이름
- (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
- IUPAC
- (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
- 영어명
- (2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline
- 분자식
- C11H17NO4S
- 분자량
- 259.32
이름 및 동의어
1-[(2S)-3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline(S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline1-((2S)-3-(Acetylthio)-2-methyl-1-oxopropyl)-L-prolineRefChem:40776664838-55-7Captopril EP Impurity JS-Acetylcaptopril(S)-1-((S)-3-(Acetylthio)-2-methylpropanoyl)pyrrolidine-2-carboxylic acid1-[(2s)-3-(acetylsulfanyl)-2-methylpropanoyl]-l-prolineY139M16FXG(2S)-1-[(2S)-3-(ACETYLSULFANYL)-2-METHYLPROPANOYL]PYRROLIDINE-2-CARBOXYLIC ACID
이름 더 보기
AcetylcaptoprilCaptopril Impurity 10(2S)-1-(3-Acetylthio-2-methyl-Captopril?-?Impurity?J?(EP/BP)Captopril impurity J (Y0001450)D-(S)-3-Acetylthio-2-Methyl-L-proline1-[(s)-3-(acetylthio)isobutyryl]-l-prolined-3-acetythio-2-methyl propionyl-l-proline
1-[(S)-3-(Acetylthio)isobutyryl]-L-proline Hydrate(2S)-1-((2S)-3-acetylthio-2-methylpropanoyl)pyrrolidine-2-carboxylic acid(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acidTimTec1_004076UNII-Y139M16FXGDU 1163; S-Acetylcaptopril Hydrate; (S)-1-[3-(Acetylthio)-2-methyl-1-oxopropyl]-L-proline Hydrate; (S,S)-1-(D-3-Acetylthio-2-methylpropanoyl)-L-proline Hydrate;EINECS 265-250-7Captopril impurity J
데이터베이스 식별자
- CAS
64838-55-7- PubChem CID
- 689016
- UNII
- Y139M16FXG
- EC Number
- 265-250-7
- Nikkaji
- J286.597A
물성
구조 계산 물성보충 중
- XLogP
- 0.5
- 극성 표면적
- 100 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 331
물리화학적 성질
- 녹는점
- 76 · 76-82 °C(lit.)
- 끓는 점
- 464.8 · 464.8±40.0 °C(Predicted)
- 밀도
- 1.291 · 1.291±0.06 g/cm3(Predicted)
- 굴절률
- -160 ° · -160 ° (C=1, MeOH)
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 3.56 · 3.56±0.20(Predicted)
- 색상
- 하얀색
- 주요 응용
- 의약품(소분자)
- InChI
- 1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/p-1/t7-,9+/m1/s1
- InChIKey
- ZNQRGUYIKSRYCI-APPZFPTMSA-M
- SMILES
- S(C[C@@H](C)C(=O)N1[C@@H](CCC1)C(=O)[O-])C(=O)C
화학적 성질
white fine powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H317 (19.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P260, P261, P264, P264+P265, P270, P272, P280, P302+P352, P305+P351+P338, P318, P319, P321, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationREACH registered substance: (S)-1-[3-(acetylthio)-2-methyl-1-oxopropyl]-L-proline (EC: 265-250-7)
Hazard Classes and CategoriesSkin Sens. 1 (19.1%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933.99.9701
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 24/25-26
- Hazard Classifications
- Repr. 2Skin Sens. 1STOT RE 1 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도(2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline is used in the preparation of captopril derivatives, used as angiotensin converting enzymes.
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