HuagongsheHuagongshe Chemistry Print Report · For research reference only
(S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
S-Acetylcaptopril · Acetylcaptopril · Captopril Impurity 10 · Captopril EP Impurity J · (2S)-1-(3-Acetylthio-2-methyl- · Captopril?-?Impurity?J?(EP/BP) · Captopril impurity J (Y0001450) · D-(S)-3-Acetylthio-2-Methyl-L-proline
Identifiers & Physical Properties
| CAS No. | 64838-55-7 |
|---|---|
| Molecular formula | C11H17NO4S |
| Average molar mass | 259.32 g/mol |
| Monoisotopic mass | 259.0878292 g/mol |
| SMILES | CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O |
| InChIKey | ZNQRGUYIKSRYCI-APPZFPTMSA-N |
| PubChem CID | 689016 |
| EC No. | 265-250-7 |
Chemical & Physical Properties
| XLogP | 0.5 |
|---|---|
| Topological polar surface area | 100 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 5 |
| Heavy atoms | 17 |
| Formal charge | 0 |
| Complexity | 331 |
| Melting point | 76-82 °C(lit.) |
| alpha | -158 º (c=1, MeOH) |
| Boiling point | 464.8±40.0 °C(Predicted) |
| Density | 1.291±0.06 g/cm3(Predicted) |
| Refractive index | -160 ° (C=1, MeOH) |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | DMSO (Slightly), Methanol (Slightly) |
| pKa (acidity coefficient) | 3.56±0.20(Predicted) |
| Color | White |
| Major applications | 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 DataBase Reference | 64838-55-7(CAS DataBase Reference) |
| FDA UNII | Y139M16FXG |
| UNSPSC Code | 41116107 |
| NACRES | NA.24 |
| GHS pictogram | GHS07,GHS08 |
| Signal word | Danger |
| GHS hazard statements | H317-H361fd-H372 |
| GHS precautionary statements | P202-P260-P264-P280-P302+P352-P308+P313 |
| Target organs | Kidney,Cardio-vascular system |
| Hazard symbols | Xi |
| Risk statements (R) | 36 |
| Safety statements (S) | 24/25-26 |
| Water hazard class (WGK) | 3 |
| Customs code | 2933.99.9701 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Hazard class | Repr. 2Skin Sens. 1STOT RE 1 Oral |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | DangerH317 (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. |
|---|---|
| Regulatory information | Status: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18112 |
| Hazard Classes and Categories | Skin Sens. 1 (19.1%)Eye Irrit. 2 (80.9%)Repr. 2 (12.8%)Repr. 2 (17%)STOT RE 1 (17%) |
| Water hazard class (WGK) | 3 |
| Customs code | 2933.99.9701 |
| Risk statements (R) | 36 |
| Signal word | Danger |
| GHS pictogram | GHS07,GHS08 |
| Hazard symbols | Xi |
| Safety statements (S) | 24/25-26 |
| Storage class | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| Target organs | Kidney,Cardio-vascular system |
| GHS hazard statements | H317-H361fd-H372 |
| REACH registrations | Active |
| Hazard class | Repr. 2Skin Sens. 1STOT RE 1 Oral |
| GHS precautionary statements | P202-P260-P264-P280-P302+P352-P308+P313 |
Applications & Uses
Uses
(2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline is used in the preparation of captopril derivatives, used as angiotensin converting enzymes.