Homoaerothionin

Base Information

Chemical Name:Homoaerothionin
CAS No.:34232-66-1
Molecular Formula:C25H28Br4N4O8
Molecular Weight:832.1278
Hs Code.:
UNII:0UB53Q9KMI
Nikkaji Number:J2.858.088F
Metabolomics Workbench ID:127885
ChEMBL ID:CHEMBL229679
Mol file:34232-66-1.mol

Synonyms:homoaerothionin;0UB53Q9KMI;NSC 288041;Homoaerothionine;34232-66-1;1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, N,N'-1,5-pentanediylbis(7,9-dibromo-10-hydroxy-8-methoxy-, (5S-(5alpha(5'R*,10S*),10beta))-;C25H28Br4N4O8;C25-H28-Br4-N4-O8;NSC-288041;HOMOEROTHIONIN;UNII-0UB53Q9KMI;CHEMBL229679;SCHEMBL14267424;(5S,5'S,10R,10'R)-N,N'-1,5-PENTANEDIYLBIS(7,9-DIBROMO-10-HYDROXY-8-METHOXY-1-OXA-2-AZASPIRO(4.5)DECA-2,6,8-TRIENE-3-CARBOXAMIDE);1-OXA-2-AZASPIRO(4.5)DECA-2,6,8-TRIENE-3-CARBOXAMIDE, N,N'-1,5-PENTANEDIYLBIS(7,9-DIBROMO-10-HYDROXY-8-METHOXY-, (5S,5'S,10R,10'R)-;1-OXA-2-AZASPIRO(4.5)DECA-2,6,8-TRIENE-3-CARBOXAMIDE, N,N'-1,5-PENTANEDIYLBIS(7,9-DIBROMO-10-HYDROXY-8-METHOXY-, (5S-(5.ALPHA.(5'R*,10'S*),10.BETA.))-;1-OXA-2-AZASPIRO(4.5)DECA-2,6,8-TRIENE-3-CARBOXAMIDE, N,N'-PENTAMETHYLENEBIS(7,9-DIBROMO-10-HYDROXY-8-METHOXY-;N,N'-(1,5-Pentanediyl)bis[(1S)-2beta-hydroxy-3,5-dibromo-4-methoxyspiro[benzene-1(2H),5'(4'H)-isoxazole]-3'-carboxamide]

Suppliers and Price of Homoaerothionin

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 5 raw suppliers

Chemical Property of Homoaerothionin

Chemical Property:

Boiling Point:°Cat760mmHg
Flash Point:°C
PSA：160.30000
Density:2.01g/cm³
LogP:2.88470
XLogP3:1.3
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:10
Exact Mass:831.85997
Heavy Atom Count:41
Complexity:1200

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

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:COC1=C(C(C2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NOC4(C3)C=C(C(=C(C4O)Br)OC)Br)C=C1Br)O)Br
Isomeric SMILES:COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C3=NO[C@@]4(C3)C=C(C(=C([C@@H]4O)Br)OC)Br)C=C1Br)O)Br

Technology Process of Homoaerothionin

There total 4 articles about Homoaerothionin 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: 4.4%

: 462-94-2
1,5-diaminopentane

: 87580-09-4,87580-10-7
(5S*,6R*)-methyl 7,9-dibromo-8-methoxy-6-oxo-1-oxa-2-azaspiro<4.5>deca-2,7,9-triene-3-carboxylate

: 34232-66-1,87638-41-3
(+/-)-Homoaerothionin

Guidance literature:: Ambient temperature;
DOI:10.1246/bcsj.58.3453

Reference yield:

: 184777-86-4
methyl 2-benzyloxyimino-3-(2'-benzyloxy-3,5-dibromo-4-methoxyphenyl)propionate

: 34232-66-1,87638-41-3
(+/-)-Homoaerothionin

Guidance literature:: Multi-step reaction with 4 steps

1: hydrogen / Pd/C / dioxane; acetic acid / Ambient temperature; overnight

2: 27 percent / (CF₃COO)3Tl / trifluoroacetic acid / 4 h / Ambient temperature

3: 29 percent / Zn(BH₄)2 / CH₂Cl₂; diethyl ether / 0.12 h

4: Ambient temperature; overnight

With zinc(II) tetrahydroborate; hydrogen; thallium(III) trifluoroacetate; palladium on activated charcoal; In 1,4-dioxane; diethyl ether; dichloromethane; acetic acid; trifluoroacetic acid;
DOI:10.1016/S0040-4039(00)86267-X

Reference yield:

: 87580-08-3
methyl 7,9-dibromo-8-methoxy-6-oxo-1-oxa-2-azaspiro<4.5>deca-2,7,9-triene-3-carboxylate

: 34232-66-1,87638-41-3
(+/-)-Homoaerothionin

Guidance literature:: Multi-step reaction with 2 steps

1: 30 mg / Zn(BH₄)2 / diethyl ether / 0.12 h / Ambient temperature

2: 4.4 percent / Ambient temperature

With zinc(II) tetrahydroborate; In diethyl ether;
DOI:10.1246/bcsj.58.3453