37686-84-3

• 常用中文名：特麦角脲
• 常用英文名：Terguride
• CAS号：37686-84-3
• 分子式：C₂₀H₂₈N₄O
• 分子量：340.46300
• 发布时间：2018-07-30 22:09:16
• 更新时间：2024-01-02 19:25:56

名称

• 中文名: R-(+)-特麦角脲
• 英文名: s(+)-n,n-diethyl-n'([8alpha]-6-methylergolin-8-yl)urea
• 中文别名: 特麦角脲
• 英文别名: trans-Dihydro Lisuride; EINECS 253-624-2; dironyl; S(+)-TERGURIDE; trans-9,10-Dihydrolisuride hydrogen maleate; terguride; MFCD00242729; TDHL; 9,10a-Dihydrolisuride; tergurid; 1,1-diethyl-3-(6-methyl-ergolin-8-yl)-urea; Teluron; R-(+)-TERGURIDE; (5R,8S,10R)-Terguride

物化性质

• 密度: 1.21g/cm3
• 沸点: 588ºC at 760 mmHg
• 分子式: C₂₀H₂₈N₄O
• 分子量: 340.46300
• 闪点: 309.4ºC
• 精确质量: 340.22600
• PSA: 51.37000
• LogP: 3.26050
• 折射率: 1.639
• 储存条件:

  密封、在2 ºC -10 ºC下保存

• 稳定性:

  常规情况下不会分解，没有危险反映

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：2.5

  2、 氢键供体数量：2

  3、 氢键受体数量：2

  4、 可旋转化学键数量：3

  5、 拓扑分子极性表面积（TPSA）：51.4

  6、 重原子数量：25

  7、 表面电荷：0

  8、 复杂度：494

  9、 同位素原子数量：0

  10、 确定原子立构中心数量：3

  11、 不确定原子立构中心数量：0

  12、 确定化学键立构中心数量：0

  13、 不确定化学键立构中心数量：0

  14、 共价键单元数量：1

• 更多:

  1. 性状： 未确定

  2. 密度（g/mL,20 ºC）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）： 未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,2mm hg）：未确定

  6. 沸点（ºC,91kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）： 未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）： 未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

毒性和生态

生态学数据: 对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统，若无政府许可，勿将材料排入周围环境。 CHEMICAL IDENTIFICATION RTECS NUMBER : YS9378700 CHEMICAL NAME : Urea, N,N-diethyl-N'-((8-alpha)-6-methylergolin-8-yl)- CAS REGISTRY NUMBER : 37686-84-3 LAST UPDATED : 199806 DATA ITEMS CITED : 15 MOLECULAR FORMULA : C20-H28-N4-O MOLECULAR WEIGHT : 340.52 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 : 100 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - lacrimation Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - respiratory depression REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,329,1993 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 2 gm/kg TOXIC EFFECTS : Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Gastrointestinal - changes in structure or function of salivary glands Kidney, Ureter, Bladder - incontinence REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,329,1993 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : >2 gm/kg TOXIC EFFECTS : Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Gastrointestinal - changes in structure or function of salivary glands Kidney, Ureter, Bladder - incontinence REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,329,1993 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 160 mg/kg TOXIC EFFECTS : Behavioral - altered sleep time (including change in righting reflex) Gastrointestinal - changes in structure or function of salivary glands Kidney, Ureter, Bladder - incontinence REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,329,1993 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 272 mg/kg TOXIC EFFECTS : Gastrointestinal - changes in structure or function of salivary glands Kidney, Ureter, Bladder - hematuria Kidney, Ureter, Bladder - incontinence REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,329,1993 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : >2 gm/kg TOXIC EFFECTS : Skin and Appendages - dermatitis, other (after systemic exposure) REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,329,1993 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 75 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : CCCCAK Collection of Czechoslovak Chemical Communications. (Academic Press Inc. Ltd., 24-28 Oval Rd., London NW1 7DX, UK) V.1- 1929- Volume(issue)/page/year: 52,2983,1987 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Primate - monkey DOSE/DURATION : >500 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo, Japan) Volume(issue)/page/year: -,832,1995 ** OTHER MULTIPLE DOSE TOXICITY DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 980 ug/kg/14W-C TOXIC EFFECTS : Cardiac - changes in heart weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - changes in chlorine REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,351,1993 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 30 ug/kg SEX/DURATION : lactating female 3 day(s) post-birth TOXIC EFFECTS : Reproductive - Maternal Effects - postpartum REFERENCE : GOBIDS Gynecologic and Obstetric Investigation. (S. Karger Pub., Inc., 79 Fifth Ave., New York, NY 10003) V.9- 1978- Volume(issue)/page/year: 26,33,1988 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 100 ug/kg SEX/DURATION : female 5 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea) REFERENCE : CCCCAK Collection of Czechoslovak Chemical Communications. (Academic Press Inc. Ltd., 24-28 Oval Rd., London NW1 7DX, UK) V.1- 1929- Volume(issue)/page/year: 52,2983,1987 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 21 mg/kg SEX/DURATION : lactating female 1-21 day(s) post-birth TOXIC EFFECTS : Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive) REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,427,1993 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 700 ug/kg SEX/DURATION : female 1-7 day(s) after conception TOXIC EFFECTS : Reproductive - Fertility - female fertility index (e.g. # females pregnant per # sperm positive females; # females pregnant per # females mated) REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,385,1993 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 120 ug/kg SEX/DURATION : female 6-17 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Newborn - sex ratio REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,391,1993 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral DOSE : 700 ug/kg SEX/DURATION : female 15-21 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 - growth statistics (e.g.%, reduced weight gain) REFERENCE : YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 21,427,1993

安全

• 危害码 (欧洲): T
• 危险品运输编码: UN 2811 6.1/PG 2

合成路线

96860-91-2 ~0% 83455-46-3 96860-92-3 37686-84-3

文献：Cerny; Krepelka; Zikan; et al. Collection of Czechoslovak Chemical Communications, 1984 , vol. 49, # 12 p. 2828 - 2836

18016-80-3 ~96% 37686-84-3

文献：Sauer; Haffer; Wachtel Synthesis, 1986 , vol. No. 12, p. 1007 - 1010

18016-80-3 ~% 37686-86-5 37686-84-3

文献：Husa, Michal; Kratochvil, Bohumil; Sedmera, Petr; Havlicek, Vladimir; Votavova, Hana; Cvak, Ladislav; Bulej, Petr; Jegorov, Alexandr Collection of Czechoslovak Chemical Communications, 1998 , vol. 63, # 3 p. 425 - 433

18016-80-3 ~57% 109922-46-5 37686-86-5 37686-84-3

文献：Sauer; Haffer; Wachtel Synthesis, 1986 , vol. No. 12, p. 1007 - 1010

106347-60-8 ~% 37686-84-3

文献：Cerny, Antonin; Benes, Jan; Vachek, Jaroslav; Pesak, Milan; Stuchlik, Josef; et al. Collection of Czechoslovak Chemical Communications, 1987 , vol. 52, # 5 p. 1331 - 1339

88-10-8 59043-22-0 ~% 37686-84-3

文献：Cerny, Antonin; Benes, Jan; Vachek, Jaroslav; Pesak, Milan; Stuchlik, Josef; et al. Collection of Czechoslovak Chemical Communications, 1987 , vol. 52, # 5 p. 1331 - 1339