芬度柳

芬度柳 基本信息
CAS号 53597-27-6 分子式 C25H19NO3
分子量 381.42300 精确质量  381.13600
PSA  62.46000 LogP  5.31370

基本信息 展开↓

CAS号:
53597-27-6
3D弹球模型:
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分子式:
C25H19NO3
分子量:
381.42300
中文名称:
芬度柳
英文名称:
5-(4,5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)salicylic acid
中文别名:
芬度柳;
5-(4,5-二氢-2-苯基-3H-苯并[e]吲哚-3-基)水杨酸
英文别名:
5-(4,5-Dihydro-2-phenyl-3H-benz[e]indol-3-yl)salicylic acid;
2-hydroxy-5-(2-phenyl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid
精确分子量/精确质量:
381.13600
极性分子表面积/PSA:
62.46000
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: HAWWPSYXSLJRBO-UHFFFAOYSA-N

物化性质展开↓

密度:
1.29 g/cm3
熔点:
223-225ºC
沸点:
651.8ºC at 760 mmHg
闪点:
348ºC
折射率:
1.68

安全信息展开↓

海关代码:
2933990090

合成路线查看所有的合成路线

  • 57859-83-3

    1-phenacyl-3,4-dihydro-1H-naphthalen-2-one

  • +

  • 89-57-6

    美沙啦嗪(5-氨基水杨酸)

  • ~50%

  • 53597-27-6

    芬度柳

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DG8576200
CHEMICAL NAME :
Benzoic acid, 5-(4,5-dihydro-2-phenyl-3H-benz(e)indol-3-yl)-2-hydro xy-
CAS REGISTRY NUMBER :
53597-27-6
BEILSTEIN REFERENCE NO. :
1665211
LAST UPDATED :
199703
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C25-H19-N-O3
MOLECULAR WEIGHT :
381.45
WISWESSER LINE NOTATION :
T B566 EN&T&J DR& ER DQ CVQ

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 :
450 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay) Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
AGACBH Agents and Actions, A Swiss Journal of Pharmacology. (Birkhaeuser Verlag, POB 133, CH-4010 Basel, Switzerland) V.1- 1969/70- Volume(issue)/page/year: 8,209,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
740 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay) Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
AGACBH Agents and Actions, A Swiss Journal of Pharmacology. (Birkhaeuser Verlag, POB 133, CH-4010 Basel, Switzerland) V.1- 1969/70- Volume(issue)/page/year: 8,209,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
510 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay) Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
AGACBH Agents and Actions, A Swiss Journal of Pharmacology. (Birkhaeuser Verlag, POB 133, CH-4010 Basel, Switzerland) V.1- 1969/70- Volume(issue)/page/year: 8,209,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
560 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - changes in motor activity (specific assay) Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
AGACBH Agents and Actions, A Swiss Journal of Pharmacology. (Birkhaeuser Verlag, POB 133, CH-4010 Basel, Switzerland) V.1- 1969/70- Volume(issue)/page/year: 8,209,1978

海关数据查看详细

中国海关编码:2933990090

概述:
2933990090. 其他仅含氮杂原子的杂环化合物. 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:
2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. 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展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):5.7

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:4

6.拓扑分子极性表面积:62.5

7.重原子数量:29

8.表面电荷:0

9.复杂度:589

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

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