Theophylline, 8-(1-cyclohexen-1-ylmethyl)-

Base Information

• Chemical Name: Theophylline, 8-(1-cyclohexen-1-ylmethyl)-
• CAS No.: 74039-69-3
• Molecular Formula: C14H18N4O2
• Molecular Weight: 274.3183
• NSC Number: 106216
• UNII: CFO172OCE3
• DSSTox Substance ID: DTXSID50224936
• Nikkaji Number: J130.172A
• Wikidata: Q83103757
• Mol file: 74039-69-3.mol

Synonyms:74039-69-3;Theophylline, 8-(1-cyclohexen-1-ylmethyl)-;8-(1-Cyclohexen-1-ylmethyl)theophylline;1H-Purine-2,6-dione, 8-(1-cyclohexen-1-ylmethyl)-3,7-dihydro-1,3-dimethyl-;CFO172OCE3;NSC-106216;8-(1-Cyclohexen-1-ylmethyl)-theophylline;8-(Cyclohex-1-en-1-ylmethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione;NSC 106216;8-(cyclohexen-1-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione;NSC106216;UNII-CFO172OCE3;DTXSID50224936;VVXQBRAMOXSDLG-UHFFFAOYSA-N;8-[1-Cyclohexenylmethyl]theophylline;1H-Purine-2, 8-(1-cyclohexen-1-ylmethyl)-3,7-dihydro-1,3-dimethyl-;1H-PURINE-2,6-DIONE, 8-(1-CYCLOHEXEN-1-YLMETHYL)-3,9-DIHYDRO-1,3-DIMETHYL-;8-(1-Cyclohexen-1-ylmethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione #;8-[(cyclohex-1-en-1-yl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

Chemical Property of Theophylline, 8-(1-cyclohexen-1-ylmethyl)-

Chemical Property:

• Vapor Pressure: 9.81E-11mmHg at 25°C
• Boiling Point: 515.5°Cat760mmHg
• Flash Point: 265.6°C
• PSA: 72.68000
• Density: 1.309g/cm³
• LogP: 1.00320
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 274.14297583
• Heavy Atom Count: 20
• Complexity: 462

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CCCCC3