司克拉宗

司克拉宗 基本信息
CAS号 29050-11-1 分子式 C10H8ClNO3
分子量 225.62800 精确质量 　225.01900
PSA 　38.77000 LogP 　1.77390
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目录
基本信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
29050-11-1
3D弹球模型：
立即前往扯扯看
分子式：
C10H8ClNO3
分子量：
225.62800
中文名称：
司克拉宗
英文名称：
7-chloro-3,3a-dihydro-2H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one
中文别名：
司克拉宗;
氯苯恶酮 塞克拉宗
英文别名：
7-chloro-3,3a-dihydro-2H-[1,2]oxazolo[3,2-b][1,3]benzoxazin-9-one;
Seclazonum [INN-Latin];
3,3a-Dihydro-7-chloro-2H,9H-isoxazolo(3,2-b)(1,3)benzoxazin-9-one;
Seclazona [INN-Spanish];
Seclazone;
7-chloro-3,3a-dihydro-2H-benzo[e]isoxazolo[3,2-b][1,3]oxazin-9-one;
W-2354
精确分子量/精确质量：
225.01900
极性分子表面积/PSA：
38.77000
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: XWXVKXXKKLBDDJ-UHFFFAOYSA-N

合成路线查看所有的合成路线

  • 29050-04-2

    29050-04-2

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  • 29050-11-1

    司克拉宗

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    5-氯-N,2-二羟基苯甲酰胺

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  • 29050-11-1

    司克拉宗

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NY3170000
CHEMICAL NAME :
2H,9H-Isoxazolo(3,2-b)(1,3)benzoxazin-9-one, 3,3a-dihydro-7-chloro-
CAS REGISTRY NUMBER :
29050-11-1
LAST UPDATED :
199612
DATA ITEMS CITED :
7
MOLECULAR FORMULA :
C10-H8-Cl-N-O3
MOLECULAR WEIGHT :
225.64

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 :
1550 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
REFERENCE :
PHMGBN Pharmacology: International Journal of Experimental and Clinical Pharmacology. (S. Karger AG, Postfach CH-4009 Basel, Switzerland) V.1- 1968- Volume(issue)/page/year: 9,164,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
375 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
REFERENCE :
PHMGBN Pharmacology: International Journal of Experimental and Clinical Pharmacology. (S. Karger AG, Postfach CH-4009 Basel, Switzerland) V.1- 1968- Volume(issue)/page/year: 9,164,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
475 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
REFERENCE :
PHMGBN Pharmacology: International Journal of Experimental and Clinical Pharmacology. (S. Karger AG, Postfach CH-4009 Basel, Switzerland) V.1- 1968- Volume(issue)/page/year: 9,164,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Behavioral - ataxia
REFERENCE :
PHMGBN Pharmacology: International Journal of Experimental and Clinical Pharmacology. (S. Karger AG, Postfach CH-4009 Basel, Switzerland) V.1- 1968- Volume(issue)/page/year: 9,164,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - fluid intake Behavioral - ataxia
REFERENCE :
PHMGBN Pharmacology: International Journal of Experimental and Clinical Pharmacology. (S. Karger AG, Postfach CH-4009 Basel, Switzerland) V.1- 1968- Volume(issue)/page/year: 9,164,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
>400 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PHMGBN Pharmacology: International Journal of Experimental and Clinical Pharmacology. (S. Karger AG, Postfach CH-4009 Basel, Switzerland) V.1- 1968- Volume(issue)/page/year: 9,164,1973 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
67200 mg/kg/48W-I
TOXIC EFFECTS :
Nutritional and Gross Metabolic - changes in sodium Nutritional and Gross Metabolic - changes in chlorine Related to Chronic Data - death
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 25,444,1973

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）:2.1

2.氢键供体数量:0

3.氢键受体数量:3

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积:38.8

7.重原子数量:15

8.表面电荷:0

9.复杂度:286

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

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