Grundinformationen
- Standard-SMILES
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O- InChIKey
ZNQRGUYIKSRYCI-APPZFPTMSA-N- Summenformel
- C11H17NO4S
- Durchschnittliche Molmasse
- 259,32 g/mol
- Monoisotopische Masse
- 259,0878292
Namen und Bezeichner
- Bevorzugter Name
- (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
- IUPAC
- (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
- Lokaler Name
- (S)-1-[3-(Acetylthio)-2-methyl-1-oxopropyl]-L-prolin
- Englischer Name
- (2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline
- Summenformel
- C11H17NO4S
- Molmasse
- 259.32
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
64838-55-7- PubChem CID
- 689016
- UNII
- Y139M16FXG
- EC Number
- 265-250-7
- Nikkaji
- J286.597A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 100 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 17
- Formalladung
- 0
- Komplexität
- 331
Physikochemische Eigenschaften
- Schmelzpunkt
- 76 · 76-82 °C(lit.)
- Siedepunkt
- 464.8 · 464.8±40.0 °C(Predicted)
- Dichte
- 1.291 · 1.291±0.06 g/cm3(Predicted)
- Brechungsindex
- -160 ° · -160 ° (C=1, MeOH)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.56 · 3.56±0.20(Predicted)
- Farbe
- White
- Major Application
- pharmaceutical (small molecule)
- 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
- CAS Datenbank
- 64838 · 64838-55-7(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
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.
Gefahrenhinweise
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%)
Regulatorische Informationen
Regulatory InformationStatus: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18112
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2933.99.9701
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 24/25-26
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Repr. 2Skin Sens. 1STOT RE 1 Oral
Chemie und Industrie
Anwendungen
Verwenden(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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