奎宁盐酸盐

奎宁盐酸盐 基本信息
CAS号 130-89-2 分子式 C20H25ClN2O2
分子量 360.87800 精确质量 　360.16000
PSA 　45.59000 LogP 　3.91310
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等价的CAS号：

60-93-5,130-89-2,416-37-5,1668-99-1,3750-00-3,3750-01-4,6030-73-5,6030-90-6,7549-43-1,30860-23-2,85135-88-2
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目录
基本信息 制备方法与用途 物化性质 安全信息 化学图谱 毒性 结构与计算数据

基本信息 展开↓

CAS号：
130-89-2
3D弹球模型：
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分子式：
C20H25ClN2O2
分子量：
360.87800
中文名称：
奎宁盐酸盐
英文名称：
Quinine hydrochloride
中文别名：
奎宁盐酸盐;
金鸡纳碱单盐酸盐
英文别名：
Quinine hydrochloride;
PYRAZINE-2-CARBOXAMIDINE HYDROCHLORIDE;
QUININE HCL;
QUININEHCL;
CINCHONAN-9-OL,6'-METHOXY-, HYDROCHLORIDE (1:1), (8ALPHA,9R)-;
QUININE HYDROCHLORIDE DIHYDRATE;
QUININE MONOHYDROCHLORIDE;
QUININE MONO HCL;
QUININE MONOHYDROCHLORIDE DIHYDRATE;
QUININEHYDROCHLORIDE
精确分子量/精确质量：
360.16000
极性分子表面积/PSA：
45.59000
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。
贝尔斯坦号/MDL：
MFCD00078498
EINECS：
205-001-1
PubChem：
24856332
InChI：
The Key: LBSFSRMTJJPTCW-DSXUQNDKSA-N

生产制备方法及用途展开↓

制备方法

由金鸡纳属树(chinchona succirubra)等的树皮提取所得奎宁经盐酸化而成。

合成制备方法

由金鸡纳属树(chinchona succirubra)等的树皮提取所得奎宁经盐酸化而成。

用途简介

GB 2760-2002规定为允许使用的食品用香料。主要用以配制苦味饮料用香精。苦味剂。

用途

GB 2760-2002规定为允许使用的食品用香料。主要用以配制苦味饮料用香精。苦味剂。

物化性质展开↓

密度：
1.21g/cm3
熔点：
158-160ºC
沸点：
495.9ºC at 760mmHg
闪点：
253.7ºC
折射率：
1.638
蒸汽压：
0mmHg at 25°C
稳定性相关：

无臭，有强烈苦味。溶液石蕊试验为中性或碱性。旋光度[α] D25-247°～-258°(200mg溶于0.1mol/L盐酸10ml中)。Lg可溶于16ml的水，或lml乙醇，或约7ml的甘油，或约lml的氯仿，极难溶于乙醚。

其它信息：

1.性状：白色、丝光状的闪光针状晶体，在热空气中发生风化。

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
海关代码：
2939200000
危险类别码：
36/37/38
安全说明：
26-36
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志：
Xi

化学图谱

  1. 金鸡纳碱单盐酸盐红外图谱(IR1)

  2. 金鸡纳碱单盐酸盐红外图谱(IR2)

  3. 金鸡纳碱单盐酸盐质谱(MS)

  4. 金鸡纳碱单盐酸盐核磁图(13CNMR)

  5. 金鸡纳碱单盐酸盐Raman光谱

  6. 金鸡纳碱单盐酸盐核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VA7700000
CHEMICAL NAME :
Quinine, monohydrochloride
CAS REGISTRY NUMBER :
130-89-2
LAST UPDATED :
199701
DATA ITEMS CITED :
24
MOLECULAR FORMULA :
C20-H24-N2-O2.Cl-H
MOLECULAR WEIGHT :
360.92
WISWESSER LINE NOTATION :
T66 BNJ HO1 EYQ- DT66 A B CNTJ A1U1 &GH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human
DOSE/DURATION :
230 ug/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - muscle contraction or spasticity Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
620 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
790 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Cardiac - other changes Lungs, Thorax, or Respiration - other changes
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
75 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1160 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
189 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
700 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
68300 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
180 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
75 mg/kg
TOXIC EFFECTS :
Behavioral - excitement
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - cat
DOSE/DURATION :
80 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
25 mg/kg
TOXIC EFFECTS :
Behavioral - excitement
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Bird - chicken
DOSE/DURATION :
857 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - coma Lungs, Thorax, or Respiration - other changes
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Amphibian - frog
DOSE/DURATION :
350 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
9100 mg/kg/13W-C
TOXIC EFFECTS :
Liver - other changes Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
Micronucleus test

MUTATION DATA

TEST SYSTEM :
Rodent - mouse
DOSE/DURATION :
75 mg/kg
REFERENCE :
TXCYAC Toxicology. (Elsevier Scientific Pub. Ireland, Ltd., POB 85, Limerick, Ireland) V.1- 1973- Volume(issue)/page/year: 26,173,1983 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M0672 No. of Facilities: 805 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 805 (estimated)

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：95.78

2、  摩尔体积（cm3/mol）：266.3

3、  等张比容（90.2K）：728.7

4、  表面张力（dyne/cm）：56.0

5、  极化率（10-24cm3）：37.97

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