56611-65-5

• 常用中文名：氧格雷酯
• 常用英文名：6-Phthalazinecarboxylicacid, 3,4-dihydro-1-(hydroxymethyl)-5,7-dimethyl-4-oxo-, ethyl ester
• CAS号：56611-65-5
• 分子式：C₁₄H₁₆N₂O₄
• 分子量：276.28800
• 发布时间：2018-04-21 08:00:00
• 更新时间：2024-01-09 15:48:28

名称

• 中文名: 氧格雷酯
• 英文名: ethyl 1-(hydroxymethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
• 英文别名: OXAGRELATE; EG 626; 1-hydroxymethyl-5,7-dimethyl-4-oxo-3,4-dihydro-phthalazine-6-carboxylic acid ethyl ester; Phthalazinol (phosphodiesterase inhibitor); Oxagrelatum [INN-Latin]; 3,4 dihydro 1 (hydroxymethyl) 5,7 dimethyl 4 oxo 6 phthalazinecarboxylic acid ethyl ester; Oxagrelato [INN-Spanish]; Phthalazinol

物化性质

• 密度: 1.34g/cm3
• 分子式: C₁₄H₁₆N₂O₄
• 分子量: 276.28800
• 精确质量: 276.11100
• PSA: 92.28000
• LogP: 1.20890
• 折射率: 1.609
• 计算化学:

  1.疏水参数计算参考值（XlogP）:1.3

  2.氢键供体数量:2

  3.氢键受体数量:5

  4.可旋转化学键数量:4

  5.互变异构体数量:42

  6.拓扑分子极性表面积:88

  7.重原子数量:20

  8.表面电荷:0

  9.复杂度:435

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : TH8849440 CHEMICAL NAME : 6-Phthalazinecarboxylic acid, 3,4-dihydro-1-(hydroxymethyl)-5,7-dimethyl-4-oxo-, ethyl ester CAS REGISTRY NUMBER : 56611-65-5 BEILSTEIN REFERENCE NO. : 0811823 LAST UPDATED : 199703 DATA ITEMS CITED : 16 MOLECULAR FORMULA : C14-H16-N2-O4 MOLECULAR WEIGHT : 276.32 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 1750 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - ptosis Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6247,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 570 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - ptosis Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6247,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1850 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - ptosis Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6247,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 780 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - ptosis Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6247,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : 1020 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6247,1982 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rabbit DOSE/DURATION : 700 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6247,1982 ** OTHER MULTIPLE DOSE TOXICITY DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 134 gm/kg/13W-I TOXIC EFFECTS : Liver - other changes Endocrine - other changes Blood - changes in spleen REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6251,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 153600 mg/kg/32W-I TOXIC EFFECTS : Liver - other changes Kidney, Ureter, Bladder - other changes Blood - changes in spleen REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6275,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 73 gm/kg/1Y-I TOXIC EFFECTS : Cardiac - pulse rate increase, without fall in BP Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - phosphatases Related to Chronic Data - death REFERENCE : TOXID9 Toxicologist. (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway, Akron, OH 44311) V.1- 1981- Volume(issue)/page/year: 6,202,1986 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Mammal - dog DOSE/DURATION : 31200 mg/kg/13W-I TOXIC EFFECTS : Behavioral - food intake (animal) Cardiac - other changes Cardiac - changes in heart weight REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6291,1982 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 8800 mg/kg SEX/DURATION : female 7-17 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - musculoskeletal system REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6365,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 8800 mg/kg SEX/DURATION : female 7-17 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system Reproductive - Specific Developmental Abnormalities - urogenital system Reproductive - Specific Developmental Abnormalities - homeostasis REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6365,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 8800 mg/kg SEX/DURATION : female 7-17 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4) Reproductive - Effects on Newborn - behavioral REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6365,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 8800 mg/kg SEX/DURATION : multigenerations TOXIC EFFECTS : Reproductive - Fertility - mating performance (e.g. # sperm positive females per # females mated; # copulations per # estrus cycles) REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6365,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 2600 mg/kg SEX/DURATION : female 6-18 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - musculoskeletal system REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6389,1982 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 5200 mg/kg SEX/DURATION : female 6-18 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system Reproductive - Specific Developmental Abnormalities - respiratory system Reproductive - Specific Developmental Abnormalities - other developmental abnormalities REFERENCE : KSRNAM Kiso to Rinsho. Clinical Report. (Yubunsha Co., Ltd., 1-5, Kanda Suda-Cho, Chiyoda-ku, KS Bldg., Tokyo 101, Japan) V.1- 1960- Volume(issue)/page/year: 16,6389,1982

合成路线

56611-71-3 ~% 56611-65-5

文献：Ishikawa; Eguchi; Sugimoto Chemical and Pharmaceutical Bulletin, 1980 , vol. 28, # 9 p. 2770 - 2778

56611-61-1 ~% 56611-65-5

文献：Ishikawa; Eguchi; Sugimoto Chemical and Pharmaceutical Bulletin, 1980 , vol. 28, # 9 p. 2770 - 2778

74362-65-5 ~% 56611-65-5

文献：Ishikawa; Eguchi; Sugimoto Chemical and Pharmaceutical Bulletin, 1980 , vol. 28, # 9 p. 2770 - 2778

56611-62-2 ~% 56611-65-5

文献：Ishikawa; Eguchi; Sugimoto Chemical and Pharmaceutical Bulletin, 1980 , vol. 28, # 9 p. 2770 - 2778

56863-78-6 ~% 56611-65-5

文献：Ishikawa; Eguchi; Sugimoto Chemical and Pharmaceutical Bulletin, 1980 , vol. 28, # 9 p. 2770 - 2778

56611-64-4 ~% 56611-65-5

文献：Ishikawa; Eguchi; Sugimoto Chemical and Pharmaceutical Bulletin, 1980 , vol. 28, # 9 p. 2770 - 2778

56611-63-3 ~% 56611-65-5

文献：Ishikawa; Eguchi; Sugimoto Chemical and Pharmaceutical Bulletin, 1980 , vol. 28, # 9 p. 2770 - 2778

上下游产品

上游产品  7
56611-63-3 56611-71-3 56611-61-1 74362-65-5
56611-62-2 56863-78-6 56611-64-4
下游产品  0