Pentifylline

Base Information

• Chemical Name: Pentifylline
• CAS No.: 1028-33-7
• Molecular Formula: C13H20 N4 O2
• Molecular Weight: 264.327
• Hs Code.: 2933990090
• European Community (EC) Number: 213-842-0
• UNII: MBM1C4K26S
• DSSTox Substance ID: DTXSID2057609
• Nikkaji Number: J7.223K
• Wikipedia: Pentifylline
• Wikidata: Q7165191
• NCI Thesaurus Code: C66344
• Metabolomics Workbench ID: 154425
• ChEMBL ID: CHEMBL2105338
• Mol file: 1028-33-7.mol

Synonyms:hexyltheobromine;pentifylline;pentiphylline;SK-7

Chemical Property of Pentifylline

Chemical Property:

• Vapor Pressure: 2.23E-08mmHg at 25°C
• Melting Point: 80-81°C
• Boiling Point: 452.5°Cat760mmHg
• PKA: 0.53±0.70(Predicted)
• Flash Point: 227.5°C
• PSA: 61.82000
• Density: 1.23g/cm³
• LogP: 1.01400
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 264.15862589
• Heavy Atom Count: 19
• Complexity: 361

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-N-Hexyltheobromine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22
• Safety Statements: 22-36/37-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
• Uses: Stabilizer of vitamin preparations: Nook, Eidebenz, DE 1810705 (1970 to Chem. Werke Albert). A vasodilator
• Therapeutic Function: Vasodilator, Diuretic

Technology Process of Pentifylline

There total 4 articles about Pentifylline 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: 89.0%

theobromine / (83-67-0) → pentifylline (1028-33-7)

Guidance literature:

theobromine /; With sodium hydride; In dimethyl sulfoxide; at 60 ℃; for 0.333333h; Inert atmosphere;

1-hexylhalide; In dimethyl sulfoxide; at 60 ℃; Inert atmosphere;

DOI:10.1021/ja200551y

Reference yield:

1-bromo-hexane (111-25-1) → pentifylline (1028-33-7)

Guidance literature:

With toluene;

Reference yield:

theobromine / (83-67-0) + 1-Chlorohexane (544-10-5) → pentifylline (1028-33-7)

Guidance literature:

With sodium hydroxide; isopropyl alcohol;

upstream raw materials:

theobromine /

1-Chlorohexane

1-bromo-hexane

Downstream raw materials:

(R)-((R)-5-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)hexan-3-yl) 2-methoxy-2-phenylacetate

(S)-((R)-5-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)hexan-3-yl) 2-methoxy-2-phenylacetate

3-Methyl-5-methylamino-3H-imidazole-4-carboxylic acid hexylamide; compound with picric acid

Refernces

• 1、 -. "Combination preparation for use in dementia". . . Retrieved 2008/06/13.
• 2、 -. "Xanthine derivatives for the treatment of secondary nerve cell damage and functional disorders after cranio-cerebral traumas". . . Retrieved 2008/06/13.