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1-(2-ethoxyphenyl)-3-pyridin-3-yl-1,2,4,5,6,7-hexahydropyrazolo[3,4-b]azepine is a complex organic compound with a molecular formula of C18H22N4O. It is a derivative of hexahydropyrazolo[3,4-b]azepine, which is a heterocyclic compound containing a pyrazole and an azepine ring fused together. The molecule features a 2-ethoxyphenyl group attached to the nitrogen atom at position 1, and a pyridin-3-yl group at position 3. 1-(2-ethoxyphenyl)-3-pyridin-3-yl-1,2,4,5,6,7-hexahydropyrazolo[3,4-b]azepine has potential applications in medicinal chemistry, particularly in the development of new drugs targeting the central nervous system, due to its unique structure and potential interactions with various biological targets. However, further research is needed to explore its pharmacological properties and potential therapeutic applications.

5042-76-2

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5042-76-2 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 5042-76-2 includes 7 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 4 digits, 5,0,4 and 2 respectively; the second part has 2 digits, 7 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 5042-76:
(6*5)+(5*0)+(4*4)+(3*2)+(2*7)+(1*6)=72
72 % 10 = 2
So 5042-76-2 is a valid CAS Registry Number.

5042-76-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name 1-(2-ethoxyphenyl)-3-pyridin-3-yl-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]azepine

1.2 Other means of identification

Product number -
Other names -

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

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More Details:5042-76-2 SDS

5042-76-2Downstream Products

5042-76-2Relevant academic research and scientific papers

The crystal structure of isopenicillin N synthase with δ-(l-α- aminoadipoyl)-l-cysteinyl-d-methionine reveals thioether coordination to iron

Clifton, Ian J.,Ge, Wei,Adlington, Robert M.,Baldwin, Jack E.,Rutledge, Peter J.

scheme or table, p. 103 - 107 (2012/05/20)

Isopenicillin N synthase (IPNS) catalyses cyclization of δ-(l-α-aminoadipoyl)-l-cysteinyl-d-valine (ACV) to isopenicillin N (IPN), the central step in penicillin biosynthesis. Previous studies have shown that IPNS turns over a wide range of substrate analogues in which the valine residue of its natural substrate is replaced with other amino acids. IPNS accepts and oxidizes numerous substrates that bear hydrocarbon sidechains in this position, however the enzyme is less tolerant of analogues presenting polar functionality in place of the valinyl isopropyl group. We report a new ACV analogue δ-(l-α-aminoadipoyl)-l-cysteinyl-d-methionine (ACM), which incorporates a thioether in place of the valinyl sidechain. ACM has been synthesized using solution phase methods and crystallized with IPNS. A crystal structure has been elucidated for the IPNS:Fe(II):ACM complex at 1.40 resolution. This structure reveals that ACM binds in the IPNS active site such that the sulfur atom of the methionine thioether binds to iron in the oxygen binding site at a distance of 2.57 . The sulfur of the cysteinyl thiolate sits 2.36 from the metal.

SUBSTITUTED CYCLOHEXENONES

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Page/Page column 14-16, (2009/09/05)

The present invention relates to a method of preparation of an optically active cyclohexenone derivative of Formula (I) O R 1 R 2 * R 1 and wherein R1 and R2 are organic residues.

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