Javanicin

Base Information

• Chemical Name: Javanicin
• CAS No.: 476-45-9
• Molecular Formula: C15H14O6
• Molecular Weight: 290.27
• UNII: YNR51WFW2R
• DSSTox Substance ID: DTXSID40963882,DTXSID30871664
• Nikkaji Number: J5.976E
• Wikidata: Q27294612,Q104394781
• Metabolomics Workbench ID: 109594
• ChEMBL ID: CHEMBL1224810
• Mol file: 476-45-9.mol

Synonyms:JAVANICIN;476-45-9;Javanicin (Fusarium);HSDB 3501;UNII-YNR51WFW2R;YNR51WFW2R;BRN 2296055;3-Acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-1,4-naphthoquinone;1,4-Naphthalenedione, 5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)-;5,8-Dihydroxy-6-methoxy-3-(2-oxopropyl)-1,4-naphthalenedione;1,4-Naphthoquinone, 3-acetonyl-5,8-dihydroxy-6-methoxy-2-methyl-;5,8-dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)naphthalene-1,4-dione;4-08-00-03646 (Beilstein Handbook Reference);5,8-Dihydroxy-6-methoxy-2-methyl-3-(2-oxopropyl)-1,4-naphthalenedione;fusarium;JAVANICIN [MI];JAVANICIN [HSDB];SCHEMBL3147213;CHEMBL1224810;DTXSID30871664;DTXSID40963882;AKOS040745888;LS-95612;Q27294612;7-acetonyl-5,8-dihydroxy-2-methoxy-6-methyl-naphthalene-1,4-dione;1,4-NAPHTHALENEDIONE, 7-ACETONYL-5,8-DIHYDROXY-2-METHOXY-6-METHYL-;1,4-NAPHTHALENEDIONE, 5,8-DIHYDROXY-2-METHOXY-6-METHYL-7-(2-OXOPROPYL)-;1834-07-7

Chemical Property of Javanicin

Chemical Property:

• Vapor Pressure: 8.56E-16mmHg at 25°C
• Melting Point: 208°C (rough estimate)
• Refractive Index: 1.4359 (estimate)
• Boiling Point: 616.5°C at 760 mmHg
• PKA: 6.88±0.20(Predicted)
• Flash Point: 235.7°C
• PSA: 100.90000
• Density: 1.43g/cm³
• LogP: 1.44700
• XLogP3: 2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 290.07903816
• Heavy Atom Count: 21
• Complexity: 508

Purity/Quality:

99% ^*data from raw suppliers

JAVANICIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C2C(=C1O)C(=O)C=C(C2=O)OC)O)CC(=O)C

Technology Process of Javanicin

There total 8 articles about Javanicin 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:

5,7,8-Trimethoxy-3-methyl-α-napthol (1587-76-4) → javanicin (476-45-9)

Guidance literature:

Multi-step reaction with 3 steps

1: Pb(OAc)4 / acetic acid

2: (i) NaH, THF, (ii) /BRN= 1648387/

3: (i) AlCl₃, PhNO₂, (ii) H₂, Pd-C, EtOH

With lead(IV) acetate; In acetic acid;

DOI:10.1002/hlca.19650480312

Reference yield:

5,8-dihydroxy-2-methoxy-6-methyl-[1,4]naphthoquinone → javanicin (476-45-9)

Guidance literature:

Multi-step reaction with 3 steps

1: K₂CO₃ / acetone

2: (i) NaH, THF, (ii) /BRN= 1648387/

3: (i) AlCl₃, PhNO₂, (ii) H₂, Pd-C, EtOH

With potassium carbonate; In acetone;

DOI:10.1002/hlca.19650480312

Reference yield:

→ javanicin (476-45-9)

Guidance literature:

With Pd-BaSO₄; ethanol; Hydrogenation;

upstream raw materials:

2-(1-Benzyloxycarbonyl-2-oxo-propyl)-3-methyl-5,7,8-trimethoxy-<1,4>naphthochinon

D-glucose

5,7,8-Trimethoxy-3-methyl-naphthochinon-(1,4)

5,7,8-Trimethoxy-3-methyl-α-napthol