Theophylline, 7-isopentyl-

Base Information

• Chemical Name: Theophylline, 7-isopentyl-
• CAS No.: 1146-79-8
• Molecular Formula: C12H18 N4 O2
• Molecular Weight: 250.2969
• DSSTox Substance ID: DTXSID40150795
• Wikidata: Q83016997
• ChEMBL ID: CHEMBL1524316
• Mol file: 1146-79-8.mol

Synonyms:Theophylline, 7-isopentyl-;1146-79-8;1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione;7-Isoamyltheophylline;7-Isopentyltheophylline;SMR000074957;ChemDiv2_004603;MLS000063311;MLS000114832;1,3-dimethyl-7-isoamylxanthin;CHEMBL1524316;SCHEMBL18399526;DTXSID40150795;HMS1382B05;HMS2304L03;STK130120;AKOS001289723;SDCCGMLS-0064445.P001;IDI1_003318;Z112207572

Chemical Property of Theophylline, 7-isopentyl-

Chemical Property:

• Vapor Pressure: 9.63E-08mmHg at 25°C
• Boiling Point: 434.2°C at 760 mmHg
• Flash Point: 216.4°C
• Density: 1.27g/cm³
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 250.14297583
• Heavy Atom Count: 18
• Complexity: 358

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C