Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate

Base Information

• Chemical Name: Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate
• CAS No.: 111298-53-4
• Molecular Formula: C19H26N6O4
• Molecular Weight: 402.4475
• DSSTox Substance ID: DTXSID80149582
• Mol file: 111298-53-4.mol

Synonyms:111298-53-4;Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate;7-(2-(Diethylamino)ethyl)theophylline nicotinate;Nicotate de diethylaminoethyltheophylline [French];Nicotate de diethylaminoethyltheophylline;DTXSID80149582;C13H21N5O2.C6H5NO2;LS-149482;C13-H21-N5-O2.C6-H5-N-O2;7-(2-(Diethylamino)ethyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione nicotinate;7-[2-(diethylamino)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;pyridine-3-carboxylic acid

Chemical Property of Theophylline, 7-(2-(diethylamino)ethyl)-, nicotinate

Chemical Property:

• Vapor Pressure: 1.19E-08mmHg at 25°C
• Boiling Point: 460.2°C at 760 mmHg
• Flash Point: 232.1°C
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 402.20155333
• Heavy Atom Count: 29
• Complexity: 499

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN(CC)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C.C1=CC(=CN=C1)C(=O)O