CAS 82551-63-1

Chemistry, 1 End Use API

Chemistry
1 End Use API

Manufacturers/Suppliers

1 Suppliers

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Also known as: 82551-63-1, 4-nitrobenzyl 2-diazo-3-oxobutanoate, (4-nitrophenyl)methyl 2-diazo-3-oxobutanoate, Butanoic acid, 2-diazo-3-oxo-, (4-nitrophenyl)methyl ester, 4-nitrobenzyl 2-diazo-3-oxo-butanoate, Schembl2940773

Molecular Formula

C₁₁H₉N₃O₅

Molecular Weight

263.21 g/mol

InChI Key

HEKGSEIAAGMGPL-UHFFFAOYSA-N

1 2D Structure

CAS 82551-63-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-nitrophenyl)methyl 2-diazo-3-oxobutanoate

2.1.2 InChI

InChI=1S/C11H9N3O5/c1-7(15)10(13-12)11(16)19-6-8-2-4-9(5-3-8)14(17)18/h2-5H,6H2,1H3

2.1.3 InChI Key

HEKGSEIAAGMGPL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)C(=[N+]=[N-])C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 82551-63-1

2. 4-nitrobenzyl 2-diazo-3-oxobutanoate

3. (4-nitrophenyl)methyl 2-diazo-3-oxobutanoate

4. Butanoic Acid, 2-diazo-3-oxo-, (4-nitrophenyl)methyl Ester

5. 4-nitrobenzyl 2-diazo-3-oxo-butanoate

6. Schembl2940773

7. P-nitrobenzyl Alpha-diazoacetoacetate

8. Mfcd11977231

9. Zinc38339230

10. Akos015833332

11. Ac-5315

12. As-75473

13. Db-028983

14. 2-diazo-acetoacetic Acid P-nitrobenzyl Ester

15. F16802

16. A840369

17. Q-101438

2.3 Create Date

2011-12-04

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₉N₃O₅
Molecular Weight	263.21 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	263.05422040 g/mol
Monoisotopic Mass	263.05422040 g/mol
Topological Polar Surface Area	91.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	428
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently Bonded Unit Count	1

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CAS Number

82551-63-1

Intermediate Name

4-Nitrobenzyl Diazoacetoacetate

About the Company

Established in the early 90’s SCL offers a wide range of Active Pharmaceutical Ingredients and Intermed...

Established in the early 90’s SCL offers a wide range of Active Pharmaceutical Ingredients and Intermediates to its customers worldwide. SCL’s products are exported to Europe, Japan, Russia, South and Central America, ASEAN, W. Asia, MENA regions. SCL’s manufacturing facilities have been built to comply with EU GMP and U.S. FDA norms, and the API facility has been successfully certified as EU GMP compliant five times by the European Authorities. Latest certification was carried out by German Health Authority.

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