1-Amino-4,5-bis(methylamino)pent-1-en-3-one;1-amino-4-(methylamino)-5-methylsulfanylpent-1-en-3-one;1-amino-4-(methylamino)-5-(pyridin-2-yldisulfanyl)pent-1-en-3-one;methyl 6-amino-3-(methylamino)-4-oxohex-5-enoate;methyl 2-[5-amino-2-(methylamino)-3-oxopent-4-enyl]sulfanylacetate

Basic Information

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CAS Number

9028-67-5

Molecular Formula

C42H74N12O9S4

Molecular Weight

1019.4 g/mol

Basic Physical Properties

SMILES

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CNCC(C(=O)C=CN)NC.CNC(CC(=O)OC)C(=O)C=CN.CNC(CSC)C(=O)C=CN.CNC(CSCC(=O)OC)C(=O)C=CN.CNC(CSSC1=CC=CC=N1)C(=O)C=CN

InChI

InChI=1S/C11H15N3OS2.C9H16N2O3S.C8H14N2O3.C7H15N3O.C7H14N2OS/c1-13-9(10(15)5-6-12)8-16-17-11-4-2-3-7-14-11;1-11-7(8(12)3-4-10)5-15-6-9(13)14-2;1-10-6(5-8(12)13-2)7(11)3-4-9;1-9-5-6(10-2)7(11)3-4-8;1-9-6(5-11-2)7(10)3-4-8/h2-7,9,13H,8,12H2,1H3;3-4,7,11H,5-6,10H2,1-2H3;3-4,6,10H,5,9H2,1-2H3;3-4,6,9-10H,5,8H2,1-2H3;3-4,6,9H,5,8H2,1-2H3

InChIKey

XOUJHUSVMZWJBZ-UHFFFAOYSA-N

LogP

-1.0333000000000123

Topological Polar Surface Area

353.11999999999995 Å²

Hydrogen Bond Donor/Acceptor

16 / 21

Complexity

1010

Synonyms & References

English

9028-67-5
COD Choline oxidase
(4S)-4,5-bis(methylamino)-1-(tritioamino)pent-1-en-3-one;(4R)-4-(methylamino)-5-methylsulfanyl-1-(tritioamino)pent-1-en-3-one;(4R)-4-(methylamino)-5-(pyridin-2-yldisulfanyl)-1-(tritioamino)pent-1-en-3-one;methyl (3S)-3-(methylamino)-4-oxo-6-(tritioamino)hex-5-enoate;methyl 2-[(2R)-2-(methylamino)-3-oxo-5-(tritioamino)pent-4-enyl]sulfanylacetate
Choline oxidase
Choline dehydrogenase
Oxidase, choline
Choline-cytochrome c reductase
Dehydrogenase, choline
Oxidase, Cholin-
Choline: oxygen 1-oxidoreductase

MDL Number

MFCD00130787

FAQ

What regulatory guidelines apply to 1-Amino-4,5-bis(methylamino)pent-1-en-3-one (CAS: 9028-67-5)?

The regulation of 1-Amino-4,5-bis(methylamino)pent-1-en-3-one (CAS: 9028-67-5) can vary by country. In the EU, it falls under REACH regulations which require manufacturers and importers to register substances above a certain tonnage. The substance may also be classified under GHS (Globally Harmonized System of Classification and Labeling of Chemicals) for safety purposes. In the US, FDA and EPA may require additional reporting and safety assessments, especially if it is used in pharmaceuticals or pesticides.

Are there alternatives to 1-Amino-4,5-bis(methylamino)pent-1-en-3-one (CAS: 9028-67-5) in synthesis?

Yes, there are several alternatives to 1-Amino-4,5-bis(methylamino)pent-1-en-3-one (CAS: 9028-67-5) in synthesis. For example, 1-amino-4-(methylamino)-5-methylsulfanylpent-1-en-3-one and methyl 2-[5-amino-2-(methylamino)-3-oxopent-4-enyl]sulfanylacetate are structurally similar compounds that can be used as alternatives. These compounds share similar functional groups and can serve as viable substitutes in various chemical reactions.

What is the market or research trend for 1-Amino-4,5-bis(methylamino)pent-1-en-3-one (CAS: 9028-67-5)?

The market for 1-Amino-4,5-bis(methylamino)pent-1-en-3-one (CAS: 9028-67-5) is influenced by its use in pharmaceuticals and agriculture. Research trends show increasing interest in its application as an intermediate in the synthesis of biologically active compounds. Recent studies are also exploring its potential in developing new drugs and agrochemicals. However, the exact market dynamics are subject to regulatory changes and demand fluctuations.

How should waste containing 1-Amino-4,5-bis(methylamino)pent-1-en-3-one (CAS: 9028-67-5) be handled?

Waste containing 1-Amino-4,5-bis(methylamino)pent-1-en-3-one (CAS: 9028-67-5) should be handled with caution due to potential environmental and health risks. Waste should be collected in appropriate containers and stored in a well-ventilated area. Professional waste disposal services should be utilized for safe disposal. The waste should be incinerated or treated to neutralize any residual chemicals, and proper documentation should be maintained for compliance with local and international regulations.