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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-(o-Chloroanilino)theophylline

SMILES

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

InChI

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

HIDE SMILES / InChI

Approval Year

Name Type Language
NSC-14125
Preferred Name English
8-(o-Chloroanilino)theophylline
Common Name English
1H-Purine-2,6-dione, 8-[(2-chlorophenyl)amino]-3,9-dihydro-1,3-dimethyl-
Systematic Name English
8-[(2-Chlorophenyl)amino]-3,9-dihydro-1,3-dimethyl-1H-purine-2,6-dione
Systematic Name English
Theophylline, 8-(o-chloroanilino)-
Common Name English
Code System Code Type Description
NSC
14125
Created by admin on Tue Apr 01 19:44:16 GMT 2025 , Edited by admin on Tue Apr 01 19:44:16 GMT 2025
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EPA CompTox
DTXSID60202644
Created by admin on Tue Apr 01 19:44:16 GMT 2025 , Edited by admin on Tue Apr 01 19:44:16 GMT 2025
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CAS
5429-34-5
Created by admin on Tue Apr 01 19:44:16 GMT 2025 , Edited by admin on Tue Apr 01 19:44:16 GMT 2025
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PUBCHEM
95026
Created by admin on Tue Apr 01 19:44:16 GMT 2025 , Edited by admin on Tue Apr 01 19:44:16 GMT 2025
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FDA UNII
AR39JZ6KK5
Created by admin on Tue Apr 01 19:44:16 GMT 2025 , Edited by admin on Tue Apr 01 19:44:16 GMT 2025
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