Registration Dossier

General information

Inventory

EC number:
201-590-4
EC name:
8-chlorotheophylline
CAS number:
85-18-7

No inventory information available

Reference substance information

IUPAC name:
8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonyms
Names:
8-chlorotheophylline
Identifier:
CAS number
85-18-7
Identifier:
IUPAC name
8-chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
Identifier:
other: InChl
1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
Identifier:
other: SMILES notation
CN1C(=O)N(C)c2nc(Cl)[nH]c2C1=O
8-chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione

CAS information

CAS number:
85-18-7

Molecular and structural information

Molecular formula:
C7H7ClN4O2
Molecular weight:
214.609
SMILES notation:
CN1C(=O)N(C)c2[nH]c(Cl)nc2C1=O
InChl:
InChI=1/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
Structural formula:
Chemical structure