三甲氧苄氨嘧啶

外观与性状：

白色至淡黄色粉末

密度：

1.252 g/cm3

熔点：

199-203 °C

沸点：

526ºC at 760 mmHg

闪点：

271.9ºC

水溶解性：

<0.1 g/100 mL at 24℃

存储条件/存储方法：

储存在冷干燥的条件下 ，通风的地区远离加热和不相容的物质，密封保存

其它信息：

1.       性状：白色或类白色结晶性粉。

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：199-203

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：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：极微溶于水，微溶于乙醇、丙铜，略溶于氯仿，易溶于酸。

包装等级：

III

风险类别：

6.1(b)

海关代码：

2933599090

WGK_Germany：

3
德国有关水污染物质的分类清单

危险类别码：

R25

安全说明：

S45

RTECS号：

UV8225000

安全标志：

S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。

危险标志：

T: Toxic;

CHEMICAL IDENTIFICATION

RTECS NUMBER :

UV8225000

CHEMICAL NAME :

Pyrimidine, 2,4-diamino-5-(3,4,5-trimethoxybenzyl)-

CAS REGISTRY NUMBER :

738-70-5

BEILSTEIN REFERENCE NO. :

0625127

LAST UPDATED :

199703

DATA ITEMS CITED :

24

MOLECULAR FORMULA :

C14-H18-N4-O3

MOLECULAR WEIGHT :

290.36

WISWESSER LINE NOTATION :

T6N CNJ BZ DZ E1R CO1 DO1 EO1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

56 mg/kg/7D-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - hematuria Blood - other changes Musculoskeletal - joints

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

60 mg/kg/10D-I

TOXIC EFFECTS :

Blood - thrombocytopenia

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

200 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1460 mg/kg

TOXIC EFFECTS :

Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - acute pulmonary edema Nutritional and Gross Metabolic - weight loss or decreased weight gain

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

>5 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

2764 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

1870 mg/kg

TOXIC EFFECTS :

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

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

>5 gm/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

132 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Mammal - dog

DOSE/DURATION :

90 mg/kg

TOXIC EFFECTS :

Vascular - BP lowering not characterized in autonomic section

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

31800 mg/kg/30D-I

TOXIC EFFECTS :

Blood - changes in bone marrow (not otherwise specified)

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Primate - monkey

DOSE/DURATION :

27300 mg/kg/13W-I

TOXIC EFFECTS :

Brain and Coverings - recordings from specific areas of CNS Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rabbit

DOSE/DURATION :

31800 mg/kg/30D-I

TOXIC EFFECTS :

Blood - changes in bone marrow (not otherwise specified) Related to Chronic Data - death

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

DOSE :

2250 mg/kg

SEX/DURATION :

female 11-13 day(s) after conception

TOXIC EFFECTS :

Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)

MUTATION DATA

TEST SYSTEM :

Rodent - rat

DOSE/DURATION :

800 mg/kg/8D

REFERENCE :

JOURAA Journal of Urology. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1917- Volume(issue)/page/year: 112,348,1974 *** REVIEWS *** TOXICOLOGY REVIEW HFHBAG Hartford Hospital Bulletin. (Hartford Hospital, 80 Seymour St., Hartford, CT 06115) V.1- 1938/39- Volume(issue)/page/year: 29,364,1974 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4630 No. of Facilities: 918 (estimated) No. of Industries: 4 No. of Occupations: 9 No. of Employees: 21309 (estimated) No. of Female Employees: 16105 (estimated)

中国海关编码：2933599090

概述：

2933599090. 其他结构上有嘧啶环的化合物(包括其他结构上有哌嗪环的化合物. 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：

2933599090. other compounds containing a pyrimidine ring (whether or not hydrogenated) or piperazine ring in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

分子结构数据

1、   摩尔折射率：80.25

2、   摩尔体积（m³/mol）：231.8

3、   等张比容（90.2K）：628.2

4、   表面张力（dyne/cm）：53.9

5、   介电常数：

6、   偶极距（10^-24cm³）：

7、   极化率：31.81

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:2

3.氢键受体数量:7

4.可旋转化学键数量:5

5.互变异构体数量:9

6.拓扑分子极性表面积106

7.重原子数量:21

8.表面电荷:0

9.复杂度:307

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

• 
  甲氧苄啶质谱(MS)
• 
  甲氧苄啶核磁图(¹³CNMR)
• 
  甲氧苄啶核磁图(¹HNMR)
• 
  甲氧苄啶红外图谱(IR1)
• 
  甲氧苄啶红外图谱(IR2)