3-(((2S,4S)-4-Sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride

Also known as: 219909-83-8, 3-[(2s,4s)-4-mercaptopyrrolidine-2-carboxamido]benzoic acid hydrochloride, P024oe4203, 3-(((2s,4s)-4-sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride, 3-[[(2s,4s)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid;hydrochloride, 3-((2s,4s)-4-mercaptopyrrolidine-2-carboxamido)benzoic acid hcl

Molecular Formula

C₁₂H₁₅ClN₂O₃S

Molecular Weight

302.78 g/mol

InChI Key

DDRIIBZWSJDJQQ-IYPAPVHQSA-N

FDA UNII

P024OE4203

1 2D Structure

3-(((2S,4S)-4-Sulfanylpyrrolidine-2-carbonyl)amino)benzoic acid hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid;hydrochloride

2.1.2 InChI

InChI=1S/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-;/m0./s1

2.1.3 InChI Key

DDRIIBZWSJDJQQ-IYPAPVHQSA-N

2.1.4 Canonical SMILES

C1C(CNC1C(=O)NC2=CC=CC(=C2)C(=O)O)S.Cl

2.1.5 Isomeric SMILES

C1[C@@H](CN[C@@H]1C(=O)NC2=CC=CC(=C2)C(=O)O)S.Cl

2.2 Other Identifiers

2.2.1 UNII

P024OE4203

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 219909-83-8

2. 3-[(2s,4s)-4-mercaptopyrrolidine-2-carboxamido]benzoic Acid Hydrochloride

3. P024oe4203

4. 3-(((2s,4s)-4-sulfanylpyrrolidine-2-carbonyl)amino)benzoic Acid Hydrochloride

5. 3-[[(2s,4s)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic Acid;hydrochloride

6. 3-((2s,4s)-4-mercaptopyrrolidine-2-carboxamido)benzoic Acid Hcl

7. Benzoic Acid, 3-((((2s,4s)-4-mercapto-2-pyrrolidinyl)carbonyl)amino)-, Hydrochloride (1:1)

8. Schembl15201265

9. Unii-p024oe4203

10. Dtxsid90176420

11. 3-[[(2s,4s)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic Acid,hydrochloride

12. Akos016008894

13. Ac-8375

14. Db-028319

15. 909m838

16. A815812

17. Q27285948

18. 3-((2s,4s)-4-mercaptopyrrolidine-2-carboxamido)benzoicacidhydrochloride

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅ClN₂O₃S
Molecular Weight	302.78 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	302.0491912 g/mol
Monoisotopic Mass	302.0491912 g/mol
Topological Polar Surface Area	79.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	337
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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Jinan Tantu Chemicals

Jinan Tantu Chemicals offers customized R&D services & production of small molecule APIs & pharmaceutical intermediates.

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Ertapenem Sodium

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CAS Number

219909-83-8

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Ertapenem side chain

About the Company

Jinan Tantu Chemicals Co., Ltd. operates as a Contract Development and Manufacturing Organization (CDMO) ...

Jinan Tantu Chemicals Co., Ltd. operates as a Contract Development and Manufacturing Organization (CDMO) that serves pharmaceutical companies worldwide. Our core services include customized R&D as well as the production of small molecule pharmaceutical intermediates and Active Pharmaceutical Ingredients (APIs) for both international and domestic pharmaceutical firms. Our capabilities span from laboratory-scale kilograms to commercial ton-scale production. Additionally, we are committed to independent research and development, as well as the production and sales of high-end pharmaceutical intermediates and API products.

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Ertapenem Sodium

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CAS Number

219909-83-8

Intermediate Name

3-[(2S,4S)-4-Mercaptopyrrolidine-2-...

About the Company

Beijing Lunarsun pharma is a professional manufacturer of API and intermediates. The factory is approved ...

Beijing Lunarsun pharma is a professional manufacturer of API and intermediates. The factory is approved by US FDA. According to EU and US FDA's requirement, we supply following APIs and their intermediates with good quality and competitive price: Aztreonam,Doripenem, Dronedarone Hcl ,Erlotinib HCL, Febuxostat,Gemcitabine HCL, Ivabradine, Imatinib mesylate, Mecobalamin,Moxifloxacin, Nelarabine,Pemetrexed disodium, Posaconazole, Temozolomide, Voriconazole, Tebipenem pivoxil.NOTE: Products covered by valid patents in any country are not offered or supplied to these countries for commercial purpose.

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Beijing Lunarsun Pharmaceutical Co....

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Ertapenem Sodium

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CAS Number

219909-83-8

Intermediate Name

3-[(2S,4S)-4-Mercaptopyrrolidine-2-...

About the Company

Beijing Lunarsun pharma is a professional manufacturer of API and intermediates. The factory is approved ...

Beijing Lunarsun pharma is a professional manufacturer of API and intermediates. The factory is approved by US FDA. According to EU and US FDA's requirement, we supply following APIs and their intermediates with good quality and competitive price: Aztreonam,Doripenem, Dronedarone Hcl ,Erlotinib HCL, Febuxostat,Gemcitabine HCL, Ivabradine, Imatinib mesylate, Mecobalamin,Moxifloxacin, Nelarabine,Pemetrexed disodium, Posaconazole, Temozolomide, Voriconazole, Tebipenem pivoxil.NOTE: Products covered by valid patents in any country are not offered or supplied to these countries for commercial purpose.

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