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110690-43-2

110690-43-2结构式
110690-43-2结构式

化源商城直购

中文名 乙嘧替氟
英文名 (6-benzoyloxy-3-cyanopyridin-2-yl) 3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoate
中文别名 依米替氟:BOF-A2
3-[[3-(乙氧基甲基)-5-氟-3,6-二氢-2,6-二氧-L(2H)-嘧啶基]羧基]苯甲酸
描述 Emitefur 是一种有口服活性的,有效的抗癌药物。Emitefur 可用于晚期胃癌患者。
相关类别
参考文献

[1]. Sugimachi K, et al. A phase II trial of a new 5-fluorouracil derivative, BOF-A2 (Emitefur), for patients with advanced gastric cancer. Surg Today. 2000;30(12):1067-72.  

密度 1.52 g/cm3
沸点 755.1ºC at 760 mmHg
熔点 162-164°
分子式 C28H19FN4O8
分子量 558.47100
闪点 410.5ºC
精确质量 558.11900
PSA 159.58000
LogP 2.53668
蒸汽压 1.09E-22mmHg at 25°C
折射率 1.663
分子结构

1、 摩尔折射率:136.16

2、 摩尔体积(cm3/mol):367.3

3、 等张比容(90.2K):1094.6

4、 表面张力(dyne/cm):78.8

5、 极化率(10-24cm3):53.97

计算化学

1.疏水参数计算参考值(XlogP):3.6

2.氢键供体数量:0

3.氢键受体数量:11

4.可旋转化学键数量:10

5.互变异构体数量:无

6.拓扑分子极性表面积156

7.重原子数量:41

8.表面电荷:0

9.复杂度:1110

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

更多

1.熔点:162~164℃。

毒理学数据:

急性毒性LD50小鼠,雄大鼠,雌大鼠(mg/kg):>5000,1850,1934 口服。

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DG9895000
CHEMICAL NAME :
Benzoic acid, 3-((3-(ethoxymethyl)-5-fluoro-3,6-dihydro-2,6-dioxo-1 (2H)-pyrimidinyl) carbonyl)-, 6-(benzoyloxy)-3-cyano-2-pyridinyl ester
CAS REGISTRY NUMBER :
110690-43-2
LAST UPDATED :
199503
DATA ITEMS CITED :
13
MOLECULAR FORMULA :
C28-H19-F-N4-O8
MOLECULAR WEIGHT :
558.51

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 :
1850 mg/kg
TOXIC EFFECTS :
Blood - changes in spleen Skin and Appendages - hair Nutritional and Gross Metabolic - body temperature decrease
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Behavioral - food intake (animal) Gastrointestinal - hypermotility, diarrhea
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Gastrointestinal - other changes Blood - changes in spleen Nutritional and Gross Metabolic - body temperature decrease
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Olfaction) - effect, not otherwise specified Gastrointestinal - hypermotility, diarrhea Blood - changes in spleen
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3640 mg/kg/13W-I
TOXIC EFFECTS :
Blood - changes in erythrocyte (RBC) count Blood - changes in leukocyte (WBC) count Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3640 mg/kg/1Y-I
TOXIC EFFECTS :
Behavioral - food intake (animal) Blood - changes in spleen Blood - other changes
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
7280 mg/kg/1Y-I
TOXIC EFFECTS :
Nutritional and Gross Metabolic - changes in chlorine Biochemical - Enzyme inhibition, induction, or change in blood or tissue levels - dehydrogenases
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
2730 mg/kg/13W-I
TOXIC EFFECTS :
Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
520 mg/kg
SEX/DURATION :
female 17-21 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
65 mg/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
TYPE OF TEST :
Micronucleus test

MUTATION DATA

TYPE OF TEST :
Cytogenetic analysis
TEST SYSTEM :
Rodent - hamster Ovary
DOSE/DURATION :
60 mg/L
REFERENCE :
JTSCDR Journal of Toxicological Sciences. (Japanese Soc. of Toxicological Sciences, 4th Floor, Gakkai Center Bldg., 4-16, Yayoi 2-chome, Bunkyo-ku, Tokyo 113, Japan) V.1- 1976- Volume(issue)/page/year: 18(Suppl 3),11,1993

间苯二甲酰氯(Ⅰ)和化合物(Ⅱ)在三乙胺作用下,在二氧六环中回流,缩合得到化合物(Ⅲ)。再和化合物(Ⅳ)在三乙胺及乙腈中回流,即得乙嘧替氟。110690-43-2 preparation
上述合成中用到的化合物(Ⅳ)可由苯甲酰氯和3-氰基-2,6-二羟基吡啶,在三乙胺及二甲基甲酰胺中缩合而得。110690-43-2 preparation