Basic information
- CAS
5434-62-8- Standard SMILES
Cn1c(=O)c2[nH]c(Nc3ccc(Cl)cc3)nc2n(C)c1=O- InChIKey
GYRLUTTZCNHKNY-UHFFFAOYSA-N- Molecular formula
- C13H12ClN5O2
- Average molar mass
- 305.72 g/mol
- Monoisotopic mass
- 305.0679523
Names & identifiers
- Preferred name
- Theophylline, 8-(p-chloroanilino)-
- IUPAC
- 8-(4-chloroanilino)-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-[(4-Chlorophenyl)amino]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C13H12ClN5O2
- Molecular weight
- 305.72
Names & synonyms
Theophylline, 8-(p-chloroanilino)-5434-62-88-(p-Chlorophenylamino)theophyllineNSC 14126BRN 1224805DTXSID502027141H-Purine-2,6-dione, 8-((4-chlorophenyl)amino)-3,7-dihydro-1,3-dimethyl-RefChem:189201DTXCID801252051H-Purine-2,6-dione, 8-((4-chlorophenyl)amino)-3,7-dihydro-1,3-dimethyl-(9CI)NSC-141268-[(4-chlorophenyl)amino]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Show more names
8-[(4-Chlorophenyl)amino]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
8-((4-Chlorophenyl)amino)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione8-(p-Chloroanilino)theophyllineNSC141263G494MY9F88-(4-Chloroanilino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2, 8-[(4-chlorophenyl)amino]-3,7-dihydro-1,3-dimethyl-8-[(4-Chlorophenyl)amino]-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 8-[(4-chlorophenyl)amino]-3,9-dihydro-1,3-dimethyl-
Database identifiers
- CAS
5434-62-8- PubChem CID
- 95027
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 81.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 440
Physicochemical properties
- Melting point
- 300 °C · >300 °C(Solv: ethanol (64-17-5); N,N-dimethylformamide (68-12-2))
- Boiling point
- 537.7 · 537.7±60.0 °C(Predicted)
- Density
- 1.521 · 1.521±0.06 g/cm3(Predicted)
- pka
- 8.86 · 8.86±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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