7-Butylxanthine

Base Information

• Chemical Name: 7-Butylxanthine
• CAS No.: 60942-23-6
• Molecular Formula: C9H12N4O2
• Molecular Weight: 208.22
• DSSTox Substance ID: DTXSID00438203
• Nikkaji Number: J569.424H
• Wikidata: Q82253855
• ChEMBL ID: CHEMBL114891
• Mol file: 60942-23-6.mol

Synonyms:7-Butylxanthine;60942-23-6;7-butyl-3H-purine-2,6-dione;CHEMBL114891;SCHEMBL21389489;DTXSID00438203;BDBM50042199;7-Butyl-3,7-dihydro-purine-2,6-dione;7-Butyl-7H-purine-2,6(1H,3H)-dione;FT-0715768

Chemical Property of 7-Butylxanthine

Chemical Property:

• Refractive Index: 1.696
• PKA: 7.60±0.70(Predicted)
• PSA: 83.54000
• Density: 1.49 g/cm³
• LogP: 0.21300
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 208.09602564
• Heavy Atom Count: 15
• Complexity: 281

Purity/Quality:

98%Min ^*data from raw suppliers

7-BUTYLXANTHINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCN1C=NC2=C1C(=O)NC(=O)N2