Ajugarin I

Base Information

Chemical Name:Ajugarin I
CAS No.:62640-05-5
Molecular Formula:C₂₄H₃₄O₇
Molecular Weight:434.53
Hs Code.:
UNII:29UW6AH176
DSSTox Substance ID:DTXSID40978198
Nikkaji Number:J34.276I
Wikidata:Q27105704
Metabolomics Workbench ID:68321
ChEMBL ID:CHEMBL494606
Mol file:62640-05-5.mol

Synonyms:ajugarin I

Suppliers and Price of Ajugarin I

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

Biosynth Carbosynth
Ajugarin I
2 mg
$ 250.00

American Custom Chemicals Corporation
AJUGARIN I 98.00%
5MG
$ 497.29

AK Scientific
AjugarinI
2mg
$ 387.00

Total 4 raw suppliers

Chemical Property of Ajugarin I

Chemical Property:

Melting Point:155-157°
Boiling Point:552.5±30.0 °C(Predicted)
Flash Point:237oC
PSA：91.43000
Density:1.21±0.1 g/cm3(Predicted)
LogP:3.09860
XLogP3:2.9
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:8
Exact Mass:434.23045342
Heavy Atom Count:31
Complexity:804

Purity/Quality:

99% ^*data from raw suppliers

Ajugarin I ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3)CCCC24CO4)COC(=O)C)OC(=O)C
Isomeric SMILES:C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)COC(=O)C)OC(=O)C

Technology Process of Ajugarin I

There total 70 articles about Ajugarin I 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:

: 3-((3aS,6aS,7S,10aR)-7,8-Dimethyl-3,3a,4,5,6,6a,7,10-octahydro-2-oxa-cyclopenta[d]naphthalen-7-yl)-propionic acid

: 62640-05-5,78854-51-0,83680-13-1,106190-22-1,106190-23-2
ajugarin I

Guidance literature:: Multi-step reaction with 12 steps

2: 60 percent / CrO₃ / acetic acid

3: H₂ / Pd/C

5: 66 percent / pyridine hydrobromide / Heating

7: KOH, (COCl)2

8: 2.) H₂O, SO₂

9: TsOH / various solvent(s)

10: LAH

12: 1.) V⁽⁵⁺⁾, t-BuOOH; 2.) DAP / 2.) pyridine

With chromium(VI) oxide; tert.-butylhydroperoxide; 2,4-diaminopyrimidine; potassium hydroxide; lithium aluminium tetrahydride; oxalyl dichloride; sulfur dioxide; water; hydrogen; Pyridine hydrobromide; toluene-4-sulfonic acid; vanadium⁽⁵⁺⁾; palladium on activated charcoal; In acetic acid;
DOI:10.1016/S0040-4039(00)87632-7

Reference yield:

: 3-((3aS,6aS,7S,10aR)-7,8-Dimethyl-3,3a,4,5,6,6a,7,10-octahydro-2-oxa-cyclopenta[d]naphthalen-7-yl)-propionic acid

: 62640-05-5,78854-51-0,83680-13-1,106190-22-1,106190-23-2
4-epi-ajugarin I

Guidance literature:: Multi-step reaction with 10 steps

2: 60 percent / CrO₃ / acetic acid

3: H₂ / Pd/C

5: 66 percent / pyridine hydrobromide / Heating

7: KOH, (COCl)2

8: 2.) H₂O, SO₂

9: 92 percent

10: m-chloroperbenzoic acid

With chromium(VI) oxide; potassium hydroxide; oxalyl dichloride; sulfur dioxide; water; hydrogen; Pyridine hydrobromide; 3-chloro-benzenecarboperoxoic acid; palladium on activated charcoal; In acetic acid;
DOI:10.1016/S0040-4039(00)87632-7

Reference yield:

: 84077-40-7
3-((3aS,6aS,7S,10aR)-7,8-Dimethyl-3,3a,4,5,6,6a,7,10-octahydro-2-oxa-cyclopenta[d]naphthalen-7-yl)-propionic acid methyl ester

: 62640-05-5,78854-51-0,83680-13-1,106190-22-1,106190-23-2
ajugarin I

Guidance literature:: Multi-step reaction with 11 steps

1: 60 percent / CrO₃ / acetic acid

2: H₂ / Pd/C

4: 66 percent / pyridine hydrobromide / Heating

6: KOH, (COCl)2

7: 2.) H₂O, SO₂

8: TsOH / various solvent(s)

9: LAH

11: 1.) V⁽⁵⁺⁾, t-BuOOH; 2.) DAP / 2.) pyridine

With chromium(VI) oxide; tert.-butylhydroperoxide; 2,4-diaminopyrimidine; potassium hydroxide; lithium aluminium tetrahydride; oxalyl dichloride; sulfur dioxide; water; hydrogen; Pyridine hydrobromide; toluene-4-sulfonic acid; vanadium⁽⁵⁺⁾; palladium on activated charcoal; In acetic acid;
DOI:10.1016/S0040-4039(00)87632-7