Basic information
- CAS
219909-83-8- Standard SMILES
Cl.O=C(O)c1cccc(NC(=O)[C@@H]2C[C@H](S)CN2)c1- InChIKey
DDRIIBZWSJDJQQ-IYPAPVHQSA-N- Molecular formula
- C12H15ClN2O3S
- Average molar mass
- 302.78 g/mol
- Monoisotopic mass
- 302.0491912
Names & identifiers
- Preferred name
- 3-(((2S,4S)-4-Sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride
- IUPAC
- 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid;hydrochloride
- English name
- 3-[(2S,4S)-4-Mercaptopyrrolidine-2-carboxamido]benzoic acid hydrochloride
- Molecular formula
- C12H15ClN2O3S
- Molecular weight
- 302.78
Names & synonyms
219909-83-8P024OE42033-(((2S,4S)-4-Sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochlorideUNII-P024OE4203DTXSID90176420Benzoic acid, 3-((((2S,4S)-4-mercapto-2-pyrrolidinyl)carbonyl)amino)-, hydrochloride (1:1)3-[[[(2s,4s)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-benzoic acid, monohydrochloride3-((((2S,4s)-4-mercapto-2-pyrrolidinyl)carbonyl)amino)-benzoic acid, monohydrochlorideBenzoic acid, 3-((((2S,4S)-4-mercapto-2-pyrrolidinyl)carbonyl)amino)-monohydrochlorideBenzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-monohydrochlorideBenzoic acid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, hydrochloride (1:1)RefChem:91951
Show more names
Ertapenem Impurity 9EOS-611173-((2S,4S)Ertapenem side-chain ⅡSIDECHAINIIFORERTAPENEMErtapenem Side Chain Hydrochloride-4-Mercaptopyrrolidine-2-carboxamido)The Deprotected Sidechain of ErtapeneM
Properties
Computed structural properties
- Topological polar surface area
- 79.4 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Melting point
- 212 °C · 212 °C
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly), Phosphoric Acid (Slightly), Water (Slightly)
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1/C12H14N2O3S.ClH/c15-11(10-5-9(18)6-13-10)14-8-3-1-2-7(4-8)12(16)17;/h1-4,9-10,13,18H,5-6H2,(H,14,15)(H,16,17);1H/t9-,10-;/s3
- InChIKey
- DDRIIBZWSJDJQQ-GQCGHMMXNA-N
- SMILES
- C(O)(=O)C1=CC=CC(NC([C@@H]2C[C@H](S)CN2)=O)=C1.Cl |&1:10,12,r|
- CAS DataBase Reference
- 219909 · 219909-83-8(CAS DataBase Reference)
- FDA UNII
- 24 OE4203 · P024OE4203
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H252 (33.3%): Self-heating in large quantities; may catch fire [Warning Self-heating substances and mixtures]
P235, P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P407, P410, P413, P420, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSelf-heat. 2 (33.3%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses3-((2S,4S)-4-Mercaptopyrrolidine-2-carboxamido)benzoic Acid Hydrochloride is used as a reactant in the synthesis of a carbapenem antibiotic; Ertapenem Sodium.
Suppliers100 total
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北博杰生物科技有限公司0713-2060728 15629612610 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [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]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
湖北辰心化工有限公司18696113233 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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