3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride

Base Information

• Chemical Name: 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride
• CAS No.: 5892-18-2
• Molecular Formula: C8H10 N4 O2 . Cl H
• Molecular Weight: 230.65154
• European Community (EC) Number: 227-570-5
• Mol file: 5892-18-2.mol

Synonyms:Caffeine, hydrochloride;3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride;Caffeine monohydrochloride;EINECS 227-570-5;5892-18-2;1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-, monohydrochloride;1,3,7-trimethyl-7H-purin-7-ium-2,6-dione;chloride;C8H10N4O2.ClH;C8-H10-N4-O2.Cl-H;LS-48581

Chemical Property of 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione monohydrochloride

Chemical Property:

• Vapor Pressure: 5.56E-08mmHg at 25°C
• Boiling Point: 435.3°Cat760mmHg
• Flash Point: 217°C
• PSA: 61.82000
• Density: g/cm³
• LogP: -0.22730
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 230.0570533
• Heavy Atom Count: 15
• Complexity: 385

Purity/Quality:

99%, ^*data from raw suppliers

CAFFEINE HYDROCHLORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C[NH+]1C=NC2=C1C(=O)N(C(=O)N2C)C.[Cl-]