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Details

Stereochemistry ACHIRAL
Molecular Formula C13H12ClN5O2
Molecular Weight 305.72
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 8-(p-Chloroanilino)theophylline

SMILES

CN1C2=C(N=C(NC3=CC=C(Cl)C=C3)N2)C(=O)N(C)C1=O

InChI

InChIKey=GYRLUTTZCNHKNY-UHFFFAOYSA-N
InChI=1S/C13H12ClN5O2/c1-18-10-9(11(20)19(2)13(18)21)16-12(17-10)15-8-5-3-7(14)4-6-8/h3-6H,1-2H3,(H2,15,16,17)

HIDE SMILES / InChI

Approval Year

Name Type Language
NSC-14126
Preferred Name English
8-(p-Chloroanilino)theophylline
Common Name English
1H-Purine-2,6-dione, 8-[(4-chlorophenyl)amino]-3,9-dihydro-1,3-dimethyl-
Systematic Name English
8-[(4-Chlorophenyl)amino]-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Systematic Name English
Theophylline, 8-(p-chloroanilino)-
Common Name English
Code System Code Type Description
PUBCHEM
95027
Created by admin on Tue Apr 01 19:37:57 GMT 2025 , Edited by admin on Tue Apr 01 19:37:57 GMT 2025
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EPA CompTox
DTXSID50202714
Created by admin on Tue Apr 01 19:37:57 GMT 2025 , Edited by admin on Tue Apr 01 19:37:57 GMT 2025
PRIMARY
NSC
14126
Created by admin on Tue Apr 01 19:37:57 GMT 2025 , Edited by admin on Tue Apr 01 19:37:57 GMT 2025
PRIMARY
FDA UNII
3G494MY9F8
Created by admin on Tue Apr 01 19:37:57 GMT 2025 , Edited by admin on Tue Apr 01 19:37:57 GMT 2025
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CAS
5434-62-8
Created by admin on Tue Apr 01 19:37:57 GMT 2025 , Edited by admin on Tue Apr 01 19:37:57 GMT 2025
PRIMARY