奥昔舒仑

奥昔舒仑 基本信息
CAS号 27302-90-5 分子式 C8H9NO2S
分子量 183.22800 精确质量 　183.03500
PSA 　66.24000 LogP 　1.50850
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目录
基本信息 物化性质 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
27302-90-5
3D弹球模型：
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分子式：
C8H9NO2S
分子量：
183.22800
中文名称：
奥昔舒仑
英文名称：
2-methylsulfinyl-1-pyridin-2-ylethanone
中文别名：
奥昔舒仑;
亚砜乙酰吡啶
英文别名：
2-methylsulfinyl-1-pyridin-2-ylethanone;
Oxisuranum [INN-Latin];
W 6495;
Oxisurano [INN-Spanish];
Oxisuran [USAN:INN];
Ethanone,2-(methylsulfinyl)-1-(2-pyridinyl);
2-methanesulfinyl-1-pyridin-2-yl-ethanone;
Ismisupren;
(Methylsulfinyl)methyl 2-pyridyl ketone;
OXISURAN
精确分子量/精确质量：
183.03500
极性分子表面积/PSA：
66.24000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
InChI：
The Key: DSWLRNLRVBAVFC-UHFFFAOYSA-N

物化性质展开↓

密度：
1.306g/cm3
沸点：
408.3ºC at 760mmHg
闪点：
200.7ºC
折射率：
1.598
蒸汽压：
7.08E-07mmHg at 25°C

合成路线查看所有的合成路线

  • 37663-18-6

    methylthiomethyl 2-pyridyl ketone

  • →

    ~91%

  • 27302-90-5

    奥昔舒仑

  • 113738-31-1

    1-pyridin-2-ylethanone,hydrobromide

  • →

  • 27302-90-5

    奥昔舒仑

  • 17570-98-8

    2-溴-1-(2-吡啶基)-1-乙酮氢溴酸

  • →

  • 27302-90-5

    奥昔舒仑

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UT6150000
CHEMICAL NAME :
Pyridine, 2-((methylsulfinyl)acetyl)-
CAS REGISTRY NUMBER :
27302-90-5
BEILSTEIN REFERENCE NO. :
1526159
LAST UPDATED :
199612
DATA ITEMS CITED :
10
MOLECULAR FORMULA :
C8-H9-N-O2-S
MOLECULAR WEIGHT :
183.24
WISWESSER LINE NOTATION :
T6NJ BV1SO&1

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 :
6550 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex) Behavioral - ataxia
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 36,49,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1800 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 36,49,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
5280 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - altered sleep time (including change in righting reflex) Behavioral - ataxia
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 36,49,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
2510 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 36,49,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Gastrointestinal - nausea or vomiting
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 36,49,1976
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
6610 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - ataxia Gastrointestinal - nausea or vomiting
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 36,49,1976 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
91 gm/kg/13W-I
TOXIC EFFECTS :
Liver - changes in liver weight Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 36,49,1976 ** TUMORIGENIC DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
437 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Liver - tumors
REFERENCE :
TXCYAC Toxicology. (Elsevier Scientific Pub. Ireland, Ltd., POB 85, Limerick, Ireland) V.1- 1973- Volume(issue)/page/year: 28,17,1983
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
336 gm/kg/80W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors Liver - tumors
REFERENCE :
TXCYAC Toxicology. (Elsevier Scientific Pub. Ireland, Ltd., POB 85, Limerick, Ireland) V.1- 1973- Volume(issue)/page/year: 28,17,1983
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
437 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors
REFERENCE :
TOXID9 Toxicologist. (Soc. of Toxicology, Inc., 475 Wolf Ledge Parkway, Akron, OH 44311) V.1- 1981- Volume(issue)/page/year: 3,145,1983

分子结构与计算化学数据展开↓

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:0

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:2

6.拓扑分子极性表面积:66.2

7.重原子数量:12

8.表面电荷:0

9.复杂度:194

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

上下游相关产品

上游产品

更多

  • 37663-18-6

    methylthiomethyl 2-pyridyl ketone

  • 17570-98-8

    2-溴-1-(2-吡啶基)-1-乙酮氢溴酸

  • 113738-31-1

    1-pyridin-2-ylethanone,hydrobromide

下游产品

更多

  • 27302-93-8

    2-(METHYLSULFONYL)-1-PYRIDIN-2-YLETHANONE

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