Basic information
- CAS
73908-82-4- Standard SMILES
Cn1c(=O)c2[nH]c(C3CC4CCC3C4)nc2n(C)c1=O- InChIKey
UZJCKVSZSVKARK-UHFFFAOYSA-N- Molecular formula
- C14H18N4O2
- Average molar mass
- 274.32 g/mol
- Monoisotopic mass
- 274.14297583
Names & identifiers
- Preferred name
- 8-(2-Norbornyl)theophylline
- IUPAC
- 8-(2-bicyclo[2.2.1]heptanyl)-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 1,3-Dimethyl-8-(norbornan-2-yl)-1H-purine-2,6(3H,7H)-dione
- Molecular formula
- C14H18N4O2
- Molecular weight
- 274.32
Names & synonyms
8-(2-Norbornyl)theophyllineTheophylline, 8-(2-norbornyl)-73908-82-4NSC 1018071H-Purine-2,6-dione, 8-bicyclo(2.2.1)hept-2-yl-3,7-dihydro-1,3-dimethyl-RefChem:3116141H-Purine-2,6-dione, 8-bicyclo(2.2.1)hept-2-yl-3,7-dihydro-1,3-dimethyl-(9CI)MLS002703675NSC101807NCIOpen2_006959SCHEMBL4231269DTXSID70995050
Show more names
8-(2-Norbornyl)theophyline1,3-Dimethyl-8-(norbornan-2-yl)-1H-purine-2,6(3H,7H)-dione
NSC-101807SMR0015703921H-Purine-2, 8-bicyclo[2.2.1]hept-2-yl-3,7-dihydro-1,3-dimethyl-8-(Bicyclo[2.2.1]heptan-2-yl)-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
Database identifiers
- CAS
73908-82-4- PubChem CID
- 97138
- DTXSID
DTXSID70995050- Nikkaji
- J130.108J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 468
Physicochemical properties
- Boiling point
- 537.952 · 537.952±42.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.352 · 1.352±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.912 · 8.912±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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