2-羟基-3-甲氧基苯甲酸

密度：

1.038g/cm3

沸点：

392.1ºC at 760 mmHg

闪点：

124.8ºC

折射率：

1.523

CHEMICAL IDENTIFICATION

RTECS NUMBER :

GY3700000

CHEMICAL NAME :

Cyclopentanecarboxylic acid, 1-phenyl-, 2-(diethylamino)ethyl ester

CAS REGISTRY NUMBER :

77-22-5

BEILSTEIN REFERENCE NO. :

2144901

LAST UPDATED :

199706

DATA ITEMS CITED :

5

MOLECULAR FORMULA :

C18-H27-N-O2

MOLECULAR WEIGHT :

289.46

WISWESSER LINE NOTATION :

L5TJ AVO2N2&2 AR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

80 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

APPNAH Acta Physiologica et Pharmacologica Neerlandica. (Amsterdam, Netherlands) V.1-15, 1950-69. For publisher information, see EJPHAZ. Volume(issue)/page/year: 1,4,1950

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

180 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

BCFAAI Bollettino Chimico Farmaceutico. (Societa Editoriale Farmaceutica, Via Ausonio 12, 20123 Milan, Italy) V.33- 1894- Volume(issue)/page/year: 111,293,1972

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

365 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

HPPAAL Helvetica Physiologia et Pharmacologica Acta. (Basel, Switzerland) V.1-26, 1943-68. Discontinued. Volume(issue)/page/year: 16,277,1958

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

570 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

REFERENCE :

HPPAAL Helvetica Physiologia et Pharmacologica Acta. (Basel, Switzerland) V.1-26, 1943-68. Discontinued. Volume(issue)/page/year: 16,277,1958

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intravenous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

67 mg/kg

TOXIC EFFECTS :

Behavioral - convulsions or effect on seizure threshold

REFERENCE :

SMWOAS Schweizerische Medizinische Wochenschrift. (Schwabe & Co., Steintorst 13, 4010 Basel, Switzerland) V.50- 1920- Volume(issue)/page/year: 76,1282,1946

计算化学数据

1.疏水参数计算参考值（XlogP）:3.9

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:8

5.互变异构体数量:无

6.拓扑分子极性表面积:29.5

7.重原子数量:21

8.表面电荷:0

9.复杂度:313

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