(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline (HCID 689016)

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:40776664838-55-7S-AcetylcaptoprilCaptopril EP Impurity J(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 acid1-[(2S)-3-(Acetylthio)-2-Methylpropionyl]-L-proline HydrateTimTec1_004076UNII-Y139M16FXG(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acidDU 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 265-250-7

데이터베이스 식별자

CAS: 64838-55-7
PubChem CID: 689016
UNII: Y139M16FXG
EC Number: 265-250-7
Nikkaji: J286.597A

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 100 Å²
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

GHS 분류

GHS Classification · 5건

Danger

H317 (19.1%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (80.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H360 (12.8%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H361 (17%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H372 (17%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]

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.；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

Regulatory InformationStatus: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18112

Hazard Classes and CategoriesSkin Sens. 1 (19.1%)；Eye Irrit. 2 (80.9%)；Repr. 2 (12.8%)；Repr. 2 (17%)；STOT RE 1 (17%)

규제 정보

Regulatory InformationStatus: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18112

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.

상·하류 제품 정보

하류 제품

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海策嵘生物科技有限公司[email protected]

郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

연결된 노트

불러오는 중…

(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline

기본 정보