74409-52-2

Basic information

• Product Name: 1-(3-CHLOROPROPYL)THEOBROMINE
• Synonyms: 1-(3-CHLOROPROPYL)-3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE;1-(3-CHLOROPROPYL)-3,7-DIMETHYLXANTHINE;1-(3-CHLOROPROPYL)THEOBROMINE;Chloropropyltheobromine;1-(3-Chloropropyl)-3,7-dihydro-3,7-dimethyl-1H-purine-2,6-dione 1-(3-Chloropropyl)-3,7-dimethylxanthine;1-(3-Chloropropyl)-3,7-diMethyl-1H-purine-2,6(3H,7H)-dione;1-(3-Chloro-propyl)-3,7-diMethyl-3,7-dihydro-purine-2,6-dione;1H-Purine-2,6-dione,1-(3-chloropropyl)-3,7-dihydro-3,7-diMethyl-
• CAS NO: 74409-52-2
• Molecular Formula: C₁₀H₁₃ClN₄O₂
• Molecular Weight: 256.69
• Product Categories: Alkaloids;Alkaloids (Others);Biochemistry
• Mol File: 74409-52-2.mol

Chemical Properties

• Melting Point: 145°C
• Boiling Point: 478.161oC at 760 mmHg
• Flash Point: 242.983oC
• Appearance: /
• Density: 1.45
• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.653
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility: DMSO (Slightly), Methanol (Slightly, Heated)
• PKA: 0.47±0.70(Predicted)
• Stability: Moisture Sensitive
• CAS DataBase Reference: 1-(3-CHLOROPROPYL)THEOBROMINE(CAS DataBase Reference)
• NIST Chemistry Reference: 1-(3-CHLOROPROPYL)THEOBROMINE(74409-52-2)
• EPA Substance Registry System: 1-(3-CHLOROPROPYL)THEOBROMINE(74409-52-2)

Safety Data

• Safety Statements: 22-24/25
• Hazardous Substances Data: 74409-52-2(Hazardous Substances Data)

Usage

Uses

suzuki reaction

InChI:InChI=1/C10H13ClN4O2/c1-13-6-12-8-7(13)9(16)15(5-3-4-11)10(17)14(8)2/h6H,3-5H2,1-2H3

Upstream product

• 83-67-0 theobromine / 
• 142-28-9 1,3-Dichloropropane 
• 109-70-6 1.3-chlorobromopropane 

Downstream Products

• 95250-61-6 3,7-Dimethyl-1-{3-[4-(3-phenylsulfanyl-propyl)-piperazin-1-yl]-propyl}-3,7-dihydro-purine-2,6-dione 
• 60971-83-7 1-(3-iodopropyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-2,6-purinedione 

Relevant articles and documents

HYDROXYL PURINE COMPOUNDS AND USE THEREOF

Disclosed are a series of hydroxyl purine compounds and the use thereof as PDE2 or TNFα inhibitors, in particular, the compounds as shown in formula (I), or tautomers thereof or pharmaceutically acceptable salts thereof.

Synthesis, brain antihypoxic activity and cell neuroprotection of 1-substituted-3,7-dimethylxanthines

Five newly synthesised original compounds were investigated for cute toxicity, influence on hexobarbital sleeping time, effect on the locomotor activity, and brain antihypoxic activity. Two of the compounds were tested in a model of glutamate induced neurotoxicity in the brain cell culture using a cell viability test. Our studies indicate that compounds 2a-c and 4 prolonged the survival time of mice in the model of anoxic hypoxia. Only compound 3 expressed antihypoxic activity in the model of circulatory hypoxia, evaluated with a statistical significant increase of the survival time. Compound 4 (1-[3-(2,3,dihydro-3-oxobenzisosulfonazol-2-yl)-propyl]-3,7-dimethylxanthine) in concentration range 0.3-3 μM statistically significantly antagonised the gutamate induced neurotoxicity. Compound 4 is important for further investigations on in vivo models of brain dementia. (C) 2000 Editions scientifiques et medicales Elsevier SAS.

Piperazine derivatives of theobromine

New compounds of the formula STR1 and the pharmaceutically acceptable acid addition salts thereof, wherein Z1 and Z2 are each independently selected from the group consisting of CH2, CHOB and C=O, wherein B is selected from the group consisting of hydrogen and alkanoyl; Y is oxygen or sulfur; n is an integer from 0-4 but cannot be zero when Z1 is CHOB; m is an integer from 0-4 but cannot be zero when Z2 is CHOB; and R1, R2 and R3 are each independently hydrogen, halogen, hydroxy, trifluoromethyl, alkyl or alkoxy; are antihistamines and are therefore useful in the treatment of respiratory diseases including asthma, hay fever, allergies and the common cold.