3,7-Dimethyl-1-propargylxanthine

Base Information

• Chemical Name: 3,7-Dimethyl-1-propargylxanthine
• CAS No.: 14114-46-6
• Molecular Formula: C10H10 N4 O2
• Molecular Weight: 218.215
• Hs Code.: 2933990090
• European Community (EC) Number: 634-261-2
• NSC Number: 242985
• UNII: 5YFR5SPS6T
• DSSTox Substance ID: DTXSID30161577
• Nikkaji Number: J401.142B
• Wikipedia: DMPX
• Wikidata: Q19903969
• ChEMBL ID: CHEMBL282038
• Mol file: 14114-46-6.mol

Synonyms:3,7-dimethyl-1-propargylxanthine;DMPX

Chemical Property of 3,7-Dimethyl-1-propargylxanthine

Chemical Property:

• Vapor Pressure: 4.46E-08mmHg at 25°C
• Melting Point: 204-205°C
• Boiling Point: 443.9°Cat760mmHg
• Flash Point: 222.3°C
• PSA: 61.82000
• Density: 1.31g/cm³
• LogP: -0.93310
• Storage Temp.: -20°C Freezer
• Solubility.: DMSO: ≥15 mg/mL
• XLogP3: 0
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 218.08037557
• Heavy Atom Count: 16
• Complexity: 386

Purity/Quality:

≥ 98% ^*data from raw suppliers

3,7-Dimethyl-1-propargylxanthine ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CC#C
• Uses: A selective A2 adenosine receptor antagonist. Pharmacology: Ki vs [3H]NECA at A2 receptors in rat striatal membranes: 11 3 uM; Ki vs [3H]CHA at A1 receptors in rat cerebral cortical membranes: 45 4 uM A selective A2 adenosine receptor antagonist. Pharmacology: Ki vs [3H]NECA at A2 receptors in rat striatal membranes: 11± 3 uM; Ki vs [3H]CHA at A1 receptors in rat cerebral cortical membranes: 45 ± 4 uM. 3,7-Dimethyl-1-propargylxanthine (DMPX) has been used as an A2 -adenosine receptor (AR) antagonist:to study its effects on potential modulation of motor output elicited by epidural spinal stimulation (ESS)to study the role of A2a?receptor in elevating cyclic adenosine monophosphate (cAMP) levelsto study its effects on the cell viability of human gastric cancer cell line

Technology Process of 3,7-Dimethyl-1-propargylxanthine

There total 1 articles about 3,7-Dimethyl-1-propargylxanthine 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: 82.0%

theobromine / (83-67-0) + propargyl bromide (106-96-7) → 3,7-dimethyl-1-propargylxanthine (14114-46-6)

Guidance literature:

With caesium carbonate; In toluene; acetonitrile; for 18h;

DOI:10.1021/acs.organomet.9b00228

Reference yield: 97.0%

3,7-dimethyl-1-propargylxanthine (14114-46-6) + Phenyl glycidyl ether (122-60-1,71031-02-2) → 1-((1-(2-hydroxy-3-phenoxypropyl)-1H-1,2,3-triazol-4-yl)methyl)-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione

Guidance literature:

With sodium azide; C₃₆H₂₆CuO₁₂; In water; at 25 ℃; for 6h; regioselective reaction;

DOI:10.1007/s13738-011-0046-3

Reference yield: 96.0%

dibenzyl (1S,2R,3R)-4-azido-1,2,3-trihydroxy-2,3-O-isopropylidenebutylphosphonate (873550-85-7) + 3,7-dimethyl-1-propargylxanthine (14114-46-6) → (1S,2R,3R)-dibenzyl 4-{[4-(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1,2,3-trihydroxy-2,3-O-isopropylidenebutylphosphonate (1616268-45-1)

Guidance literature:

With copper(ll) sulfate pentahydrate; sodium L-ascorbate; In ethanol; water; at 40 - 45 ℃; for 0.333333h; Microwave irradiation;

DOI:10.1016/j.bmc.2014.05.020

upstream raw materials:

theobromine /

propargyl bromide

Downstream raw materials:

1-{(2Z)-4-(adamantan-1-ylamino)-3-[3-(trifluoromethyl)phenyl]but-2-en-1-yl}-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

(1S,2S)-dibenzyl 2-benzyloxy-3-{4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-hydroxypropylphosphonate

(1R,2S)-dibenzyl 2-benzyloxy-3-{4-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-hydroxypropylphosphonate

(1S,2R,3S)-dibenzyl 4-{[4-(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1,2,3-trihydroxy-2,3-O-isopropylidenebutylphosphonate

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