Theophylline-8-butyric acid

Base Information

Chemical Name:Theophylline-8-butyric acid
CAS No.:5438-71-1
Molecular Formula:C₁₁H₁₄N₄O₄
Molecular Weight:266.257
Hs Code.:2933990090
NSC Number:14374
UNII:1UR2VV86WO
DSSTox Substance ID:DTXSID90202753
Nikkaji Number:J48.719H
Wikidata:Q83076065
ChEMBL ID:CHEMBL115261
Mol file:5438-71-1.mol

Synonyms:Theophylline-8-butyric acid;5438-71-1;8-Theophyllinebutyric acid;8-(3-Carboxypropyl)-1,3-dimethylxanthine;8-(3-Carboxypropyl)theophylline;1H-Purine-8-butanoic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)butanoic acid;NSC 14374;1UR2VV86WO;CHEMBL115261;NSC-14374;1H-Purine-8-butanoic acid, 2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo- (9CI);Theophylline-8-butanoic acid;Theophyline-8-butyric acid;UNII-1UR2VV86WO;Theophylline 8-Butyric Acid;SCHEMBL925084;SCHEMBL13211574;DTXSID90202753;8-(3-carboxypropyl)-theophylline;NSC14374;BDBM50037443;LS-149439;1H-Purine-8-butanoic acid,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-;1H-PURINE-8-BUTANOIC ACID, 2,3,6,9-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-;2,3,6,9-TETRAHYDRO-1,3-DIMETHYL-2,6-DIOXO-1H-PURINE-8-BUTANOIC ACID;4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-butyric acid

Suppliers and Price of Theophylline-8-butyric 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

American Custom Chemicals Corporation
8-(3-CARBOXYPROPYL)-1,3-DIMETHYLXANTHINE 95.00%
5MG
$ 501.58

Total 6 raw suppliers

Chemical Property of Theophylline-8-butyric acid

Chemical Property:

Vapor Pressure:6.78E-16mmHg at 25°C
Boiling Point:613.3°Cat760mmHg
Flash Point:324.7°C
PSA：109.98000
Density:1.451g/cm³
LogP:-0.63240
Storage Temp.:2-8°C
XLogP3:0.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:266.10150494
Heavy Atom Count:19
Complexity:414

Purity/Quality:

99% ^*data from raw suppliers

8-(3-CARBOXYPROPYL)-1,3-DIMETHYLXANTHINE 95.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

Canonical SMILES:CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CCCC(=O)O

Technology Process of Theophylline-8-butyric acid

There total 7 articles about Theophylline-8-butyric 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:

: 109418-98-6
5-(6-amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-ylamino)-5-oxopentanoic acid

: 5438-71-1
4-(1,3-dimethylxanth-8-yl)butyric acid

Guidance literature:: With sodium hydroxide; at 75 ℃; for 1.5h; Yield given;
DOI:10.1021/jm00046a022

Reference yield:

concentrated sodium hydroxide: concentrated sodium hydroxide

: diaminodimethyluracil hydrate

: 53715-97-2
5,5'-oxybis(5-oxopentanoic acid)

: 5438-71-1
4-(1,3-dimethylxanth-8-yl)butyric acid

Guidance literature:: With formic acid; In water; acetone; 2,3-Dimethylaniline;

Reference yield:

: 5440-00-6
4,5-Diamino-1,3-dimethyluracil

: 5438-71-1
4-(1,3-dimethylxanth-8-yl)butyric acid

Guidance literature:: Multi-step reaction with 2 steps

1: dimethylformamide / 17 h / Ambient temperature

2: aq. NaOH / 1.5 h / 75 °C

With sodium hydroxide; In N,N-dimethyl-formamide;
DOI:10.1021/jm00046a022