Basic information
- Standard SMILES
CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O- InChIKey
ZNQRGUYIKSRYCI-APPZFPTMSA-N- Molecular formula
- C11H17NO4S
- Average molar mass
- 259.32 g/mol
- Monoisotopic mass
- 259.0878292
Names & identifiers
- Preferred name
- (S)-1-(3-(Acetylthio)-2-methyl-1-oxopropyl)-L-proline
- IUPAC
- (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
- English name
- (2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline
- Molecular formula
- C11H17NO4S
- Molecular weight
- 259.32
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
64838-55-7- PubChem CID
- 689016
- UNII
- Y139M16FXG
- EC Number
- 265-250-7
- Nikkaji
- J286.597A
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 331
Physicochemical properties
- Melting point
- 76 · 76-82 °C(lit.)
- alpha
- -158 · -158 º (c=1, MeOH)
- Boiling point
- 464.8 · 464.8±40.0 °C(Predicted)
- Density
- 1.291 · 1.291±0.06 g/cm3(Predicted)
- refractive index
- -160 ° · -160 ° (C=1, MeOH)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.56 · 3.56±0.20(Predicted)
- color
- 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 DataBase Reference
- 64838 · 64838-55-7(CAS DataBase Reference)
- FDA UNII
- 139 M16FXG · Y139M16FXG
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 317 · H317-H361fd-H372
- Precautionary statements
- 202 · P202-P260-P264-P280-P302+P352-P308+P313
- target organs
- Kidney,Cardio-vascular system
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36
- Safety Statements
- 24 · 24/25-26
- WGK Germany
- 3 · 3
- HS Code
- 2933.99 · 2933.99.9701
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 2 Skin · Repr. 2Skin Sens. 1STOT RE 1 Oral
- REACH Registrations
- Active
Safety & regulation
GHS classification
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.
Hazard information
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%)
Regulatory information
Regulatory InformationStatus: Active Update: 22-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18112
Safety data
- wgk
- 3
- hs_code
- 2933.99.9701
- risk_code
- 36
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xi
- safety_code
- 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
- Hazard statements
- H317-H361fd-H372
- REACH Registrations
- Active
- Hazard Classifications
- Repr. 2Skin Sens. 1STOT RE 1 Oral
- Precautionary statements
- P202-P260-P264-P280-P302+P352-P308+P313
Chemistry & industry
Applications
Uses(2S)-1-(3-Acetylthio-2-methyl-1-oxopropyl)-L-proline is used in the preparation of captopril derivatives, used as angiotensin converting enzymes.
Upstream & downstream products
Downstream products
Suppliers50 total
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]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
南京望知星医药科技有限公司18569809817 · [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]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
浙江华海药业股份有限公司0576-85016990 15014006640 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海馨远医药科技有限公司021-24206007 13764915196 · [email protected]
常州翔龙医药科技有限公司18915873328 18915873328 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
上海孚一生物科技有限公司+86 (21) 61124340
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
上海摩纹医药科技有限公司13681854265 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
武汉峰耀同辉化学制品有限公司027-87466205 15377579727 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
深圳卓越生物医药科技有限公司0755-26050679 18318671572 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
上海珈得尔化学技术有限公司021-4007787-550 400-7787-550 · [email protected]
Standardpharm Co. Ltd.86-714-3992388 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海炎泽化工有限公司15345144255 19901447308 · [email protected]
上海西陇生化科技有限公司021-52907766-8042
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
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