Basic information
- CAS
5429-34-5- Standard SMILES
Cn1c(=O)c2[nH]c(Nc3ccccc3Cl)nc2n(C)c1=O- InChIKey
WNYQXOIYVOXWAJ-UHFFFAOYSA-N- Molecular formula
- C13H12ClN5O2
- Average molar mass
- 305.72 g/mol
- Monoisotopic mass
- 305.0679523
Names & identifiers
- Preferred name
- Theophylline, 8-(o-chloroanilino)-
- IUPAC
- 8-(2-chloroanilino)-1,3-dimethyl-7H-purine-2,6-dione
- English name
- 8-[(2-Chlorophenyl)amino]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
- Molecular formula
- C13H12ClN5O2
- Molecular weight
- 305.72
Names & synonyms
Theophylline, 8-(o-chloroanilino)-8-(o-Chloroanilino)theophylline8-(o-Chlorophenylamino)theophyllineNSC 14125DTXSID602026441H-Purine-2,6-dione, 8-((2-chlorophenyl)amino)-3,7-dihydro-1,3-dimethyl-RefChem:384464DTXCID901251351H-Purine-2,6-dione, 8-((2-chlorophenyl)amino)-3,7-dihydro-1,3-dimethyl-(9CI)5429-34-5NSC-14125NSC14125
Show more names
8-[(2-Chlorophenyl)amino]-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
AR39JZ6KK58-(2-Chloroanilino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione1H-Purine-2, 8-[(2-chlorophenyl)amino]-3,7-dihydro-1,3-dimethyl-8-[(2-Chlorophenyl)amino]-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione1H-Purine-2,6-dione, 8-[(2-chlorophenyl)amino]-3,9-dihydro-1,3-dimethyl-
Database identifiers
- CAS
5429-34-5- PubChem CID
- 95026
- DTXSID
DTXSID60202644- UNII
- AR39JZ6KK5
- Nikkaji
- J48.718J
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
- 448
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…