Deoxyaspergillic acid

Base Information

Chemical Name:Deoxyaspergillic acid
CAS No.:21641-71-4
Molecular Formula:C12H20N2O
Molecular Weight:208.3
Hs Code.:2933990090
UNII:5V7X9OGR3B
Metabolomics Workbench ID:162746
Nikkaji Number:J724.103H
Wikidata:Q27896462
Mol file:21641-71-4.mol

Synonyms:Deoxyaspergillic acid;(S)-Deoxyaspergillic acid;5V7X9OGR3B;Pyrazinol, 6-sec-butyl-3-isobutyl-;UNII-5V7X9OGR3B;NSC 127441;6-((1S)-1-Methylpropyl)-3-(2-methylpropyl)-2(1H)-pyrazinone;2(1H)-Pyrazinone, 6-(1-methylpropyl)-3-(2-methylpropyl)-, (S)-;(S)-6-(sec-butyl)-3-isobutylpyrazin-2(1H)-one;NSC-127441;CHEBI:205985;(s)-6-(s-butyl)-3-isobutylpyrazin-2(1h)-one;Q27896462;6-[(2S)-butan-2-yl]-3-(2-methylpropyl)-1H-pyrazin-2-one

Suppliers and Price of Deoxyaspergillic acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 4 raw suppliers

Chemical Property of Deoxyaspergillic acid

Chemical Property:

Boiling Point:°Cat760mmHg
Flash Point:°C
PSA：45.75000
Density:1.03g/cm³
LogP:2.48190
XLogP3:2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:208.157563266
Heavy Atom Count:15
Complexity:303

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCC(C)C1=CN=C(C(=O)N1)CC(C)C
Isomeric SMILES:CC[C@H](C)C1=CN=C(C(=O)N1)CC(C)C

Technology Process of Deoxyaspergillic acid

There total 11 articles about Deoxyaspergillic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 26.7%

: 1026982-97-7
(S)-2-Amino-4-methyl-pentanoic acid ((1S,2S)-1-formyl-2-methyl-butyl)-amide

: 21641-71-4
3-isobutyl-6-(S)-sec-butyl-2(1H)-pyrazinone

Guidance literature:: In acetonitrile; for 13h; Ambient temperature;
DOI:10.1016/0040-4039(96)00267-5

Reference yield:

: 87694-51-7
N-(tert-butoxycarbonyl)-L-isoleucine N'-methoxy-N'-methylamide

: 21641-71-4
3-isobutyl-6-(S)-sec-butyl-2(1H)-pyrazinone

Guidance literature:: Multi-step reaction with 5 steps

1: HCl / dioxane

2: 61.3 percent / Et₃N / tetrahydrofuran; dimethylformamide / 0 - 20 °C

3: LiAlH₄ / tetrahydrofuran / 0.5 h

4: HCl / dioxane

5: acetonitrile / 13 h / Ambient temperature

With hydrogenchloride; lithium aluminium tetrahydride; triethylamine; In tetrahydrofuran; 1,4-dioxane; N,N-dimethyl-formamide; acetonitrile;
DOI:10.1248/cpb.44.2259

Reference yield:

: [(S)-1-((1S,2S)-1-Formyl-2-methyl-butylcarbamoyl)-3-methyl-butyl]-carbamic acid tert-butyl ester

: 21641-71-4
3-isobutyl-6-(S)-sec-butyl-2(1H)-pyrazinone

Guidance literature:: Multi-step reaction with 2 steps

1: HCl / dioxane

2: acetonitrile / 13 h / Ambient temperature

With hydrogenchloride; In 1,4-dioxane; acetonitrile;
DOI:10.1248/cpb.44.2259