CAS 1173807-85-6

Chemistry, 1 End Use API, 19 Related Intermediates

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Also known as: 1173807-85-6, Ethyl (1r,2s)-1-amino-2-ethenylcyclopropane-1-carboxylate;sulfuric acid, Dtxsid80693651, Amy19059, Mfcd16660184, Akos015895029

Molecular Formula

C₁₆H₂₈N₂O₈S

Molecular Weight

408.5 g/mol

InChI Key

KCWPGHMPJQDAAN-BLHVZGRBSA-N

1 2D Structure

CAS 1173807-85-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;sulfuric acid

2.1.2 InChI

InChI=1S/2C8H13NO2.H2O4S/c2*1-3-6-5-8(6,9)7(10)11-4-2;1-5(2,3)4/h2*3,6H,1,4-5,9H2,2H3;(H2,1,2,3,4)/t2*6-,8-;/m11./s1

2.1.3 InChI Key

KCWPGHMPJQDAAN-BLHVZGRBSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1(CC1C=C)N.CCOC(=O)C1(CC1C=C)N.OS(=O)(=O)O

2.1.5 Isomeric SMILES

CCOC(=O)[C@]1(C[C@H]1C=C)N.CCOC(=O)[C@]1(C[C@H]1C=C)N.OS(=O)(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1173807-85-6

2. Ethyl (1r,2s)-1-amino-2-ethenylcyclopropane-1-carboxylate;sulfuric Acid

3. Dtxsid80693651

4. Amy19059

5. Mfcd16660184

6. Akos015895029

7. Sulfuric Acid--ethyl (1r,2s)-1-amino-2-ethenylcyclopropane-1-carboxylate (1/2)

8. Cs-0054270

9. (1r,2s)-ethyl1-amino-2-vinylcyclopropanecarboxylatehemisulfate

10. (1r,2s)-ethyl-1-amino-2-vinylcyclopropanecarboxylate Hemisulfate

11. (1r,2s)-1-amino-1-ethoxycarbonyl-2-vinylcyclopropane Hemisulfate Salt

12. (1r,2s)-1-amino-2-vinylcyclopropanecarboxylic Acid Ethyl Ester Hemisulfate

2.3 Create Date

2011-10-03

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₈N₂O₈S
Molecular Weight	408.5 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	8
Exact Mass	408.15663703 g/mol
Monoisotopic Mass	408.15663703 g/mol
Topological Polar Surface Area	188 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	272
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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CAS Number

CAS-1173807-85-6

Intermediate Name

(1R,2S)-Ethyl 1-amino-2-vinylcyclop...

About the Company

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological develop...

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological development area of Yizhuang, China, manufactures pharmaceutical chemicals, fine chemicals and fundamental chemical materials. It has an efficient research and development team. Beijing Mesochem provides its customers customized development, craft optimization, contract customization and outsourcing services. The company has a well-established industrial base in Weinan, Shanxi Province. The production base features a 20,000 ㎡ plant with a production capacity of over 8,000 MT per year.

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