2530-99-6

• 常用中文名：1-Allyltheobromine
• 常用英文名：1-Allyltheobromine
• CAS号：2530-99-6
• 分子式：C₁₀H₁₂N₄O₂
• 分子量：220.22800
• 发布时间：2017-06-28 02:14:02
• 更新时间：2024-02-11 16:14:53

名称

• 英文名: 3,7-dimethyl-1-prop-2-enylpurine-2,6-dione
• 英文别名: 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

物化性质

• 密度: 1.32g/cm3
• 沸点: 431.8ºC at 760mmHg
• 分子式: C₁₀H₁₂N₄O₂
• 分子量: 220.22800
• 闪点: 214.9ºC
• 精确质量: 220.09600
• PSA: 61.82000
• 蒸汽压: 1.17E-07mmHg at 25°C
• 折射率: 1.638
• 储存条件: 库房通风低温干燥,与食品原料分开存放

毒性和生态

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

合成路线

83-67-0 106-95-6 ~94% 2530-99-6

文献：Lo, Hung-Kun; Luo, Fen-Tair Journal of the Chinese Chemical Society, 2012 , vol. 59, # 3 p. 394 - 398

83-67-0 556-56-9 ~% 2530-99-6

文献：v. Braun; Mueller Chemische Berichte, 1917 , vol. 50, p. 292

97184-80-0 ~% 2530-99-6

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

2273-93-0 ~% 2530-99-6

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

97184-74-2 ~% 2530-99-6

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

97202-78-3 ~% 2530-99-6

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

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