Basic information
- CAS
35873-47-3- Standard SMILES
Cn1c(=O)c2[nH]c(C3CC3)nc2n(C)c1=O- InChIKey
SZMWFUBOZRDQPO-UHFFFAOYSA-N- Molecular formula
- C10H12N4O2
- Average molar mass
- 220.23 g/mol
- Monoisotopic mass
- 220.09602564
Names & identifiers
- Preferred name
- 8-Cyclopropyltheophylline
- IUPAC
- 8-cyclopropyl-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-cyclopropyltheophylline
- Molecular formula
- C10H12N4O2
- Molecular weight
- 220.23
Names & synonyms
8-Cyclopropyltheophylline35873-47-3ITM1WQZ0VE1H-Purine-2,6-dione, 8-cyclopropyl-3,7-dihydro-1,3-dimethyl-NSC-101797DTXSID50189430RefChem:1070368-CPRTDTXCID801119218-cyclopropyl-1,3-dimethyl-7H-purine-2,6-dioneMLS0027036718-Cyclopropyl theophylline
Show more names
8-Cyclopropyltheophyline3,7-Dihydro-8-cyclopropyl-1,3-dimethyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 8-cyclopropyl-3,9-dihydro-1,3-dimethyl-
NSC 101797BRN 1126306Xanthine, 8-cyclopropyl-1,3-dimethyl-Theophylline, 8-cyclopropyl-UNII-ITM1WQZ0VENCIOpen2_006837Oprea1_786902SCHEMBL516001
Database identifiers
- CAS
35873-47-3- PubChem CID
- 97135
- DTXSID
DTXSID50189430- ChEMBL
CHEMBL105134- UNII
- ITM1WQZ0VE
- Nikkaji
- J54.385C
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 69.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 355
Physicochemical properties
- Boiling point
- 506.8 · 506.8±42.0 °C(Predicted)
- Density
- 1.459 · 1.459±0.06 g/cm3(Predicted)
- pka
- 9.01 · 9.01±0.70(Predicted)
- FDA UNII
- 1 WQZ0VE · ITM1WQZ0VE
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…