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85-18-7,MFCD00005581
Catalog No.:AA003NFD
85-18-7 | 8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
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25mg
>98%(HPLC)
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100mg
>98%(HPLC)
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1g
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  • Technical Information
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Technical Information
Catalog Number:
AA003NFD
Chemical Name:
8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CAS Number:
85-18-7
Molecular Formula:
C7H7ClN4O2
Molecular Weight:
214.6091
MDL Number:
MFCD00005581
IUPAC Name:
8-chloro-1,3-dimethyl-7H-purine-2,6-dione
InChI:
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChI Key:
RYIGNEOBDRVTHA-UHFFFAOYSA-N
SMILES:
Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
EC Number:
201-590-4
UNII:
GE2UA340FM
NSC Number:
6113
Properties
Computed Properties
 
Complexity:
297  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.026g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
214.609g/mol
Monoisotopic Mass:
214.026g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
69.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9  

Synonyms
 
8-chlorotheophylline 
8-chlorotheophylline, sodium salt 
UNII-GE2UA340FM 
NSC 6113 
8-chloro-1,3-dimethyl-7H-purine-2,6-dione 
1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl- 
8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 
8-Chloro-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione 
EINECS 201-590-4 
C7H7ClN4O2 
GE2UA340FM 
CHEMBL88611 
S8CT 
CHEBI:59771 
RYIGNEOBDRVTHA-UHFFFAOYSA-N 
MFCD00005581 
8-chloro-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 
8-Chloro-1,3-dimethyl-2,6(1H,3H)-purinedione 
8-Chloro-1,3-dimethyl-3,7-dihydro-purine-2,6-dione 
8-chlortheophyllin 
8-Chloro-1,3-Dimethyl-2,6-Purinedione 
8-chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione 
8-chorotheophylline 
sodium-8-chlorotheophylline 
8-Chlorotheophyline 
PubChem9682 
2uy3 
AC1L1VOB 
AC1Q3ZIT 
EC 201-590-4 
Oprea1_038673 
Oprea1_741931 
SCHEMBL411139 
ACMC-209q50 
8-Chlorotheophylline 
DTXSID5043764 
1,3-dimethyl 8-chloro xanthine 
NSC6113 
KS-000012OA 
NSC-6113 
ANW-38146 
BBL009700 
BDBM50331852 
SBB003404 
STK701164 
85-18-7 
AKOS000119705 
AKOS005521865 
ZINC100018165 
MCULE-4622251146 
NE11863 
VZ31020 
AN-42301 
L889 
DB-056856 
LS-149440 
1,3-Dimethyl-8-chloroxanthine 
FT-0631394 
ST45128112 
8-chloranyl-1,3-dimethyl-7H-purine-2,6-dione 
AB01563382_01 
A841253 
SR-01000479303 
SR-01000479303-1 
W-104090 
1H-Purine-2, 8-chloro-3,7-dihydro-1,3-dimethyl- 
8-chloro-1,3-dimethyl-1,3-dihydropurine-2,6-dione 
8-Chloro-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione 
8-chloro-1,3-dimethyl-3,7-dihydropurine-2,6-dione 
I14-51398 
8-chloro-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione 
8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione # 
1H-Purine-2,6-dione, 8-chloro-3,7-dihydro-1,3-dimethyl- (9CI) 
8-Chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione, AldrichCPR 
H33 
chlortheophylline 
Promethazine teoclate 
C7-H7-Cl-N4-O2 
Theophylline, 8-chloro- 
CID10661 
c0293 
8-Chlorotheophylline, 98% - 100G 100g 
8-Chloro-theophylline 
Literature

Title: Anaphylaxis to dimenhydrinate caused by the theophylline component.

Journal: Journal of investigational allergology & clinical immunology 20110101

Title: Isolation and characterization of impurities present in 8-chlorotheophylline.

Journal: Indian journal of pharmaceutical sciences 20110101

Title: Acetazolamide-based fungal chitinase inhibitors.

Journal: Bioorganic & medicinal chemistry 20101201

Title: HPLC-DAD method for the simultaneous determination of zofenopril and hydrochlorothiazide in oral pharmaceutical formulations.

Journal: Journal of separation science 20100601

Title: Assessment of the rewarding effects of dimenhydrinate using the conditioned place preference paradigm in mice.

Journal: Neuroscience letters 20100226

Title: Comparative molecular evolution of trichoderma chitinases in response to mycoparasitic interactions.

Journal: Evolutionary bioinformatics online 20100101

Title: Analysis of total caffeine and other xanthines in specialty coffees using mixed mode solid-phase extraction and liquid chromatography-diode-array detection after microwave digestion.

Journal: Journal of analytical toxicology 20081001

Title: Diaqua-bis(8-chloro-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetra-hydro-7H-purinato-κN)copper(II) dihydrate.

Journal: Acta crystallographica. Section E, Structure reports online 20080901

Title: Structure of Saccharomyces cerevisiae chitinase 1 and screening-based discovery of potent inhibitors.

Journal: Chemistry & biology 20070501

Title: Simultaneous determination of caffeine, 8-chlorotheophylline, and chlorphenoxamine hydrochloride in ternary mixtures by ratio-spectra zero-crossing first-derivative spectrophotometric and chemometric methods.

Journal: Journal of AOAC International 20050101

Title: Dimenhydrinate produces a conditioned place preference in rats.

Journal: Pharmacology, biochemistry, and behavior 20030401

Title: Structural basis for the binding affinity of xanthines with the DNA intercalator acridine orange.

Journal: Journal of medicinal chemistry 20011220

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