8-Chlorotheophyline

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Names

[ CAS No. ]:
85-18-7

[ Name ]:
8-Chlorotheophyline

[Synonym ]:
8-chloro-1,3-dimethyl-7H-purine-2,6-dione
8-Chloro-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
MFCD00005581
8-Chlorotheophylline
8-chloro-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione
CHLORTHEOPHYLLINE
EINECS 201-590-4
UNII-GE2UA340FM

Chemical & Physical Properties

[ Density]:
1.6±0.1 g/cm3

[ Boiling Point ]:
455.0±55.0 °C at 760 mmHg

[ Melting Point ]:
290 °C (dec.)(lit.)

[ Molecular Formula ]:
C7H7ClN4O2

[ Molecular Weight ]:
214.609

[ Flash Point ]:
229.0±31.5 °C

[ Exact Mass ]:
214.025757

[ PSA ]:
72.68000

[ LogP ]:
-0.42

[ Vapour Pressure ]:
0.0±1.1 mmHg at 25°C

[ Index of Refraction ]:
1.631

[ Storage condition ]:
Refrigerator

[ Water Solubility ]:
SLIGHTLY SOLUBLE

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH5063000
CHEMICAL NAME :
Theophylline, 8-chloro-
CAS REGISTRY NUMBER :
85-18-7
LAST UPDATED :
199206
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C7-H7-Cl-N4-O2
MOLECULAR WEIGHT :
214.63

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
440 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
APPNAH Acta Physiologica et Pharmacologica Neerlandica. (Amsterdam, Netherlands) V.1-15, 1950-69. For publisher information, see EJPHAZ. Volume(issue)/page/year: 2,63,1951
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
270 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - excitement
REFERENCE :
APPNAH Acta Physiologica et Pharmacologica Neerlandica. (Amsterdam, Netherlands) V.1-15, 1950-69. For publisher information, see EJPHAZ. Volume(issue)/page/year: 2,63,1951

Safety Information

[ Hazard Codes ]:
Xn:Harmful;

[ Risk Phrases ]:
R22;R36/37/38

[ Safety Phrases ]:
S36-S37/39-S26

[ RIDADR ]:
2811

[ WGK Germany ]:
3

[ RTECS ]:
XH5063000

[ Packaging Group ]:
III

[ Hazard Class ]:
6.1(b)

[ HS Code ]:
2933990090

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • Theophylline
  • 1,3-Dimethyl-8-nitro-3,7-dihydro-1H-purine-2,6-dione
  • Pyridinium,1-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-, inner salt
  • 1,3-Dimethyluric acid
  • Hydrochloric acid

DownStream

  • Theophylline
  • 4-[7-(2-Butynyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperazine-1-carboxylic acid tert-butyl ester
  • N-Boc-piperazine
  • 1H-Purine-2,6-dione,8-chloro-3,7-dihydro-1,3-dimethyl-7-[(4-nitrophenyl)methyl]
  • 8-[2-(Diphenylmethoxy)-N-Methylethylamino]-1,3-dimethylxanthine
  • 1,3-dimethyl-6,7-dihydropurin-2-one
  • 2-Propanol,1-chloro-3-(2-propen-1-yloxy)
  • 7-((allyloxy)methyl)-1,3-dimethyl-6,7-dihydrooxazolo[2,3-f]purine-2,4(1H,3H)-dione
  • 1H-Purine-2,6-dione,8-chloro-3,7-dihydro-1,3,7-trimethyl
  • 1,3,7-trimethyl-8-phenylpurine-2,6-dione

Customs

[ HS Code ]: 2933990090

[ Summary ]:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

Related Compounds

  • 1-(1-Ethylpyrazol-4-yl)piperidine-2,4-dione
  • 1-(3-Bromobenzyl)piperidine-2,4-dione
  • N-[3-(1H-benzimidazol-2-yl)propyl]-5-benzyl-2-methyl-1,3-thiazole-4-carboxamide
  • 2-[4-(acetylamino)-1H-indol-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
  • Urea, N-((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta)-11-oxo-20-(((phenylamino)carbonyl)amino)-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-2,3,4-tri-O-acetyl-5-C-(((phenylamino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)-N'-phenyl
  • Urea, N-((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta)-11-oxo-20-(((nonylamino)carbonyl)amino)-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-2,3,4-tri-O-acetyl-5-C-(((nonylamino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)-N'-nonyl
  • Urea, N-((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta)-20-(((dodecylamino)carbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-2,3,4-tri-O-acetyl-5-C-(((dodecylamino)carbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)-N'-dodecyl
  • Urea, ((5S)-2,3-di-O-acetyl-5-C-(((3-beta,20-beta)-20-((aminocarbonyl)amino)-11-oxo-30-norolean-12-en-3-yl)oxy)-4-O-((5S)-2,3,4-tri-O-acetyl-5-C-((aminocarbonyl)amino)-beta-D-xylopyranosyl)-beta-L-xylopyranosyl)
  • N-(5-(1H-benzo[d]imidazol-2-yl)pentyl)-8-fluoro-4-hydroxyquinoline-3-carboxamide
  • 4-chloro-3-(1,1-dioxido-1,2-thiazinan-2-yl)-N-[2-(2-methyl-1H-benzimidazol-1-yl)ethyl]benzamide
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