(E)-8-(3,4,5-Trimethoxystyryl)theophylline hemihydrate

Base Information

• Chemical Name: (E)-8-(3,4,5-Trimethoxystyryl)theophylline hemihydrate
• CAS No.: 147700-34-3
• Molecular Formula: C18H20 N4 O5
• Molecular Weight: 372.381
• Nikkaji Number: J489.941E,J551.311A
• Wikidata: Q76305894
• ChEMBL ID: CHEMBL26979
• Mol file: 147700-34-3.mol

Synonyms:(E)-8-(3,4,5-Trimethoxystyryl)theophylline hemihydrate;147700-34-3;CHEMBL26979;1,3-dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-7H-purine-2,6-dione;1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1);Desmethyl-TMSX;SCHEMBL7732165;BPIQNFNKBYWCNB-VOTSOKGWSA-N;1,2,3,6-Tetrahydropurin-2,6-dione, 1,3-dimethyl-8-[2-;BDBM50006716;C18H20N4O5.1/2H2O;LS-126957;C18-H20-N4-O5.1/2H2-O;1,3-Dimethyl-8-(3,4,5-trimethoxystyryl)xanthine;(e)-1,3-dimethyl-8-(3,4,5-trimethoxystyryl)xanthine;1,3-Dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]xanthine;1,3-Dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-3,7-dihydro-1H-purine-2,6-dione;1,3-Dimethyl-8-[2-(3,4,5-trimethoxy-phenyl)-vinyl]-3,7-dihydro-purine-2,6-dione;1,3-Dimethyl-8-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-3,7-dihydro-1H-purine-2,6-dione #

Chemical Property of (E)-8-(3,4,5-Trimethoxystyryl)theophylline hemihydrate

Chemical Property:

• Vapor Pressure: 2.41E-15mmHg at 25°C
• Boiling Point: 621°Cat760mmHg
• Flash Point: 329.4°C
• Density: 1.338g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 372.14336975
• Heavy Atom Count: 27
• Complexity: 586

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C=CC3=CC(=C(C(=C3)OC)OC)OC
• Isomeric SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=CC(=C(C(=C3)OC)OC)OC

Technology Process of (E)-8-(3,4,5-Trimethoxystyryl)theophylline hemihydrate

There total 4 articles about (E)-8-(3,4,5-Trimethoxystyryl)theophylline hemihydrate 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:

(E)-N-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-3-(3,4,5-trimethoxy-phenyl)-acrylamide (959030-60-5) → 1,3-dimethyl-8-(3,4,5-trimethoxy-styryl)-3,7-dihydro-purine-2,6-dione (147700-34-3)

Guidance literature:

With sodium hydroxide; In methanol; at 60 ℃; for 2h; Yield given;

DOI:10.1021/jm00062a005

Reference yield:

4,5-Diamino-1,3-dimethyluracil (5440-00-6) → 1,3-dimethyl-8-(3,4,5-trimethoxy-styryl)-3,7-dihydro-purine-2,6-dione (147700-34-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1-<3-(dimethylamino)propyl>-3-ethylcarbodiimide hydrochloride, 4-(N,N-dimethylamino)pyridine, imidazole / dimethylformamide / 3 h / Ambient temperature

2: 4 N aq. NaOH / methanol / 2 h / 60 °C

With 1H-imidazole; dmap; sodium hydroxide; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/jm00062a005

Reference yield:

(E)-3,4,5-trimethoxy-cinnamic acid (20329-98-0,20329-99-1,90-50-6) → 1,3-dimethyl-8-(3,4,5-trimethoxy-styryl)-3,7-dihydro-purine-2,6-dione (147700-34-3)

Guidance literature:

Multi-step reaction with 2 steps

1: 1-<3-(dimethylamino)propyl>-3-ethylcarbodiimide hydrochloride, 4-(N,N-dimethylamino)pyridine, imidazole / dimethylformamide / 3 h / Ambient temperature

2: 4 N aq. NaOH / methanol / 2 h / 60 °C

With 1H-imidazole; dmap; sodium hydroxide; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In methanol; N,N-dimethyl-formamide;

DOI:10.1021/jm00062a005

upstream raw materials:

(E)-N-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-3-(3,4,5-trimethoxy-phenyl)-acrylamide

4,5-Diamino-1,3-dimethyluracil

(E)-3,4,5-trimethoxy-cinnamic acid

Downstream raw materials:

(E)-8-(3,4,5-trimethoxystyryl)caffeine

KF₄₉₁₉₉

1,3,7-trimethyl-8-[3,5-dimethoxy-4-[(4-aminobutyl)oxy]-styryl]xanthine

1,3,7-trimethyl-8-{3,5-dimethoxy-4-[(4-amino-trans-butenyl)oxy]styryl}xanthine

Refernces