1-(3-Hydroxypropyl)theobromine

Base Information

• Chemical Name: 1-(3-Hydroxypropyl)theobromine
• CAS No.: 59413-14-8
• Molecular Formula: C10H14N4O3
• Molecular Weight: 238.28
• UNII: KMM2BK7040
• DSSTox Substance ID: DTXSID60208141
• Nikkaji Number: J130.156J
• Wikidata: Q83082241
• Mol file: 59413-14-8.mol

Synonyms:59413-14-8;1-(3-Hydroxypropyl)theobromine;gamma-Otb;gamma-Oxypropyltheobromin [German];1-(3-Hydroxypropyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;gamma-Oxypropyltheobromin;1-(3-Hydroxypropyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione;BRN 0263337;1-(gamma-Oxypropyl)-theobromin [German];1-(3-Hydroxypropyl)-3,7-dimethylxanthine;KMM2BK7040;1-(gamma-Oxypropyl)-theobromin;1H-Purine-2,6-dione, 3,7-dihydro-1-(3-hydroxypropyl)-3,7-dimethyl-;3,7-Dihydro-1-(3-hydroxypropyl)-3,7-dimethyl-1H-purine-2,6-dione;2-26-00-00271 (Beilstein Handbook Reference);1-(3-Hydroxypropyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione;3,7-Dihydro-1-(3-hydroxypropyl)-3,7-dimethyl-1H-purine-2,6-dione (9CI);hydroxypropyltheobromine;UNII-KMM2BK7040;SCHEMBL9293614;DTXSID60208141;Theobromine, 1-(3-hydroxypropyl)-;MFCD01682404;AKOS000125777;LS-149376;PENTOXIFYLLINE IMPURITY D [EP IMPURITY]

Chemical Property of 1-(3-Hydroxypropyl)theobromine

Chemical Property:

• Vapor Pressure: 2.21E-11mmHg at 25°C
• Melting Point: 142-142.5 °C(Solv: methanol (67-56-1))
• Refractive Index: 1.6200 (estimate)
• Boiling Point: 513.8°Cat760mmHg
• PKA: 14.88±0.10(Predicted)
• Flash Point: 264.5°C
• PSA: 82.05000
• Density: 1.45g/cm³
• LogP: -1.18390
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 238.10659032
• Heavy Atom Count: 17
• Complexity: 336

Purity/Quality:

99%, ^*data from raw suppliers

1-(3-Hydroxypropyl)theobromine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCO
• Uses: 1-(3-Hydroxypropyl)theobromine has an effect in stimulating the peripheral circulation in rats; Also, it is an intermediate used in the synthesis of 1-(3-Bromopropyl)theobromine (B686745), which is a compound useful in organic synthesis.

Technology Process of 1-(3-Hydroxypropyl)theobromine

There total 4 articles about 1-(3-Hydroxypropyl)theobromine 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: 46.0%

1-(3-bromo-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione (6493-10-3) → 1-(3-hydroxy-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione (59413-14-8)

Guidance literature:

With silver nitrate; bis(tri-n-butyltin)oxide; In N,N-dimethyl-formamide; for 120h; Ambient temperature;

DOI:10.1021/jm990085i

Reference yield:

theobromine sodium salt (1010-59-9) → 1-(3-hydroxy-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione (59413-14-8)

Guidance literature:

Multi-step reaction with 2 steps

1: dimethylformamide / 2.5 h / 140 °C

2: 46 percent / AgNO₃, bis(tributyltin)oxide / dimethylformamide / 120 h / Ambient temperature

With silver nitrate; bis(tri-n-butyltin)oxide; In N,N-dimethyl-formamide;

DOI:10.1021/jm990085i

Reference yield:

theobromine / (83-67-0) + 1-chloro-3-hydroxypropane (627-30-5) → 1-(3-hydroxy-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione (59413-14-8)

Guidance literature:

With alkaline solution;

upstream raw materials:

theobromine /

1-chloro-3-hydroxypropane

1-(3-bromo-propyl)-3,7-dimethyl-3,7-dihydro-purine-2,6-dione

theobromine sodium salt

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