3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-ethyl 5-methyl ester

物化性质

外观与性状：

黄色结晶粉末

密度：

1.247 g/cm3

熔点：

1580C

沸点：

489ºC

闪点：

249.5ºC

折射率：

1.579

存储条件/存储方法：

密封、阴凉、干燥保存

稳定性相关：

常规情况下不会分解，没有危险反应

其它信息：

1. 性状：结晶或结晶性粉末，无臭无味。遇光易变质。

2. 密度（g/mL,25 ºC）：未确定

3. 相对蒸汽密度（g/mL,空气=1）： 未确定

4. 熔点（ºC）：155-158

5. 沸点（ºC）：489

6. 沸点（ºC，0.07mm hg）：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）：1E-9 (25 C)

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：易溶于丙酮或氯仿，微溶于甲醇或乙醇，几乎不溶于水。

安全信息

外观与性状：

黄色结晶粉末

密度：

1.247 g/cm3

熔点：

1580C

沸点：

489ºC

闪点：

249.5ºC

折射率：

1.579

存储条件/存储方法：

密封、阴凉、干燥保存

稳定性相关：

常规情况下不会分解，没有危险反应

其它信息：

1. 性状：结晶或结晶性粉末，无臭无味。遇光易变质。

2. 密度（g/mL,25 ºC）：未确定

3. 相对蒸汽密度（g/mL,空气=1）： 未确定

4. 熔点（ºC）：155-158

5. 沸点（ºC）：489

6. 沸点（ºC，0.07mm hg）：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）：1E-9 (25 C)

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：易溶于丙酮或氯仿，微溶于甲醇或乙醇，几乎不溶于水。

毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :

US5653000

CHEMICAL NAME :

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester

CAS REGISTRY NUMBER :

39562-70-4

LAST UPDATED :

199612

DATA ITEMS CITED :

17

MOLECULAR FORMULA :

C18-H20-N2-O6

MOLECULAR WEIGHT :

360.40

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 :

15370 mg/kg

TOXIC EFFECTS :

Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes Blood - changes in spleen

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 36,121,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

205 mg/kg

TOXIC EFFECTS :

Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes Blood - changes in spleen

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 36,121,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

5166 mg/kg

TOXIC EFFECTS :

Gastrointestinal - other changes Blood - changes in spleen Skin and Appendages - hair

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 36,121,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

12600 ug/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea

REFERENCE :

52EDA6 "Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984 Volume(issue)/page/year: -,25,1984

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2540 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - rigidity (including catalepsy) Lungs, Thorax, or Respiration - cyanosis

REFERENCE :

52EDA6 "Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984 Volume(issue)/page/year: -,25,1984

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

303 mg/kg

TOXIC EFFECTS :

Behavioral - changes in motor activity (specific assay) Lungs, Thorax, or Respiration - other changes Blood - changes in spleen

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 36,121,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

7613 mg/kg

TOXIC EFFECTS :

Gastrointestinal - other changes Blood - changes in spleen Skin and Appendages - hair

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 36,121,1988

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

34500 ug/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 42,697,1987

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

>100 mg/kg

TOXIC EFFECTS :

Gastrointestinal - nausea or vomiting

REFERENCE :

52EDA6 "Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984 Volume(issue)/page/year: -,25,1984

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

>2500 ug/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea

REFERENCE :

52EDA6 "Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984 Volume(issue)/page/year: -,25,1984

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

2500 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Behavioral - rigidity (including catalepsy) Lungs, Thorax, or Respiration - cyanosis

REFERENCE :

52EDA6 "Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984 Volume(issue)/page/year: -,25,1984

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

2500 ug/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea

REFERENCE :

52EDA6 "Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984 Volume(issue)/page/year: -,25,1984 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

107 gm/kg/2Y-C

TOXIC EFFECTS :

Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :

52EDA6 "Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984 Volume(issue)/page/year: -,25,1984 ** REPRODUCTIVE DATA **

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1720 mg/kg

SEX/DURATION :

female 17-22 day(s) after conception lactating female 21 day(s) post-birth

TOXIC EFFECTS :

Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Newborn - behavioral Reproductive - Effects on Newborn - physical

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 36,133,1988

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

11000 mg/kg

SEX/DURATION :

female 7-17 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 36,145,1988

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

1100 mg/kg

SEX/DURATION :

female 7-17 day(s) after conception

TOXIC EFFECTS :

Reproductive - Specific Developmental Abnormalities - musculoskeletal system

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 36,145,1988

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

330 mg/kg

SEX/DURATION :

female 7-17 day(s) after conception

TOXIC EFFECTS :

Reproductive - Effects on Newborn - live birth index (measured after birth)

REFERENCE :

OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 36,145,1988

毒理学数据：

小鼠，大鼠LD50(mg/kg):39，12.6静脉注射；2540，＞10000经口。

生态数据：

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。

海关数据

中国海关编码：2933399090

概述：

2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素：

品名, 成分含量, 用途, 乌洛托品请注明外观, 6－己内酰胺请注明外观, 签约日期

摘要/Summary：

2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构与计算化学数据

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:1

3.氢键受体数量:7

4.可旋转化学键数量:6

5.互变异构体数量:5

6.拓扑分子极性表面积110

7.重原子数量:26

8.表面电荷:0

9.复杂度:661

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:1

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