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2530-99-6

2530-99-6 structure
2530-99-6 structure
  • Name: 1-Allyltheobromine
  • Chemical Name: 3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
  • CAS Number: 2530-99-6
  • Molecular Formula: C10H12N4O2
  • Molecular Weight: 220.22800
  • Create Date: 2017-06-28 02:14:02
  • Modify Date: 2024-02-11 16:14:53
Name 3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
Synonyms 1-allyl-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
1-allyl-3,7-dimethyl-1H-purine-2,6(3H,7H)-dione
1-Allyltheobromine
3,7-dimethyl-1-(prop-2-en-1-yl)-3,7-dihydro-1H-purine-2,6-dione
1-Allyl-3,7-dimethyl-3,7-dihydro-purine-2,6-dione
allylic theobromine
Allyltheobromine
3,7-dimethyl-1-(2-propenyl)xanthine
Density 1.32g/cm3
Boiling Point 431.8ºC at 760mmHg
Molecular Formula C10H12N4O2
Molecular Weight 220.22800
Flash Point 214.9ºC
Exact Mass 220.09600
PSA 61.82000
Vapour Pressure 1.17E-07mmHg at 25°C
Index of Refraction 1.638

CHEMICAL IDENTIFICATION

RTECS NUMBER :
XH2350000
CHEMICAL NAME :
Theobromine, 1-allyl-
CAS REGISTRY NUMBER :
2530-99-6
BEILSTEIN REFERENCE NO. :
0226010
LAST UPDATED :
199612
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C10-H12-N4-O2
MOLECULAR WEIGHT :
220.26
WISWESSER LINE NOTATION :
T56 BN DN FNVNVJ B1 F1 H1U2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
26 mg/kg
TOXIC EFFECTS :
Behavioral - changes in motor activity (specific assay) Gastrointestinal - nausea or vomiting
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 86,113,1946
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
191 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
102 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 116,343,1956
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
125 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - excitement Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 25,361,1921
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
40 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 86,113,1946
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - excitement Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 25,361,1921
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
50 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - excitement Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 25,361,1921 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
42 gm/kg/4W-C
TOXIC EFFECTS :
Liver - fatty liver degeneration Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 86,113,1946
83-67-0 structure

83-67-0
106-95-6 structure

106-95-6

~94%

2530-99-6 structure

2530-99-6
Literature: Lo, Hung-Kun; Luo, Fen-Tair Journal of the Chinese Chemical Society, 2012 , vol. 59, # 3 p. 394 - 398
83-67-0 structure

83-67-0
556-56-9 structure

556-56-9

~%

2530-99-6 structure

2530-99-6
Literature: v. Braun; Mueller Chemische Berichte, 1917 , vol. 50, p. 292
97184-80-0 structure

97184-80-0

~%

2530-99-6 structure

2530-99-6
Literature: Kowalska, Alicja; Maslankiewicz, Andrzej; Syrek, Barbara; Cieplinski, Piotr Monatshefte fuer Chemie, 1985 , vol. 116, p. 341 - 352
2273-93-0 structure

2273-93-0

~%

2530-99-6 structure

2530-99-6
Literature: Kowalska, Alicja; Maslankiewicz, Andrzej; Syrek, Barbara; Cieplinski, Piotr Monatshefte fuer Chemie, 1985 , vol. 116, p. 341 - 352
97184-74-2 structure

97184-74-2

~%

2530-99-6 structure

2530-99-6
Literature: Kowalska, Alicja; Maslankiewicz, Andrzej; Syrek, Barbara; Cieplinski, Piotr Monatshefte fuer Chemie, 1985 , vol. 116, p. 341 - 352
97202-78-3 structure

97202-78-3

~%

2530-99-6 structure

2530-99-6
Literature: Kowalska, Alicja; Maslankiewicz, Andrzej; Syrek, Barbara; Cieplinski, Piotr Monatshefte fuer Chemie, 1985 , vol. 116, p. 341 - 352

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title: CAS No. 2530-99-6 | Chemsrc address: https://www.chemsrc.com/en/baike/1038258.html

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