磷酸伯安喹

磷酸伯安喹 基本信息
CAS号 63-45-6 分子式 C15H27N3O9P2
分子量 455.33700 精确质量 　455.12200
PSA 　235.31000 LogP 　1.69880
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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 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
63-45-6
3D弹球模型：
立即前往扯扯看
分子式：
C15H27N3O9P2
分子量：
455.33700
中文名称：
磷酸伯安喹
英文名称：
Primaquine bisphosphate
中文别名：
磷酸伯安喹;
磷酸伯氨喹
英文别名：
Primaquine bisphosphate;
4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine,phosphoric acid
精确分子量/精确质量：
455.12200
极性分子表面积/PSA：
235.31000
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：
MFCD00013166
EINECS：
200-560-8
PubChem：
24849867
BRN：
3812133
InChI：
InChI=1/C15H21N3O.2H3O4P/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14;2*1-5(2,3)4/h4,6,8-11,18H,3,5,7,16H2,1-2H3;2*(H3,1,2,3,4)

生产制备方法及用途展开↓

制备方法

用于根治间日疟和控制疟疾传播。本品可杀灭间日疟、三日疟、恶性疟和卵形疟组织期的虫株，尤以间日疟为著，也可杀灭各种疟原虫的配子体，对恶性疟的作用尤强，使之不能在蚊体内发育，以阻断传播。

用途简介

用途

  生化研究。医用防治和抗疟疾药。

物化性质展开↓

外观与性状：
橙色粉末
熔点：
205-206 °C (dec.)(lit.)
沸点：
451.1ºC at 760 mmHg
闪点：
226.6ºC
水溶解性：
moderately soluble
存储条件/存储方法：
库房通风低温干燥
其它信息：

 

1.       性状：黄色结晶。

2.       密度（g/mL,25/4℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：197～198

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：未确定

9.       比旋光度（º）：未确定

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（kPa,25ºC）：未确定

12.    饱和蒸气压（kPa,60ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（KPa）：未确定

16.    油水（辛醇/水）分配系数的对数值：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：中等程度溶于水。

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
海关代码：
2933499090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R25
安全说明：
S45
RTECS号：
VA9660000
安全标志：
S45:出现意外或者感到不适，立刻到医生那里寻求帮助（最好带去产品容器标签）。
危险标志：
T:Toxic

化学图谱

  1. 二磷酸伯氨喹红外图谱(IR1)

  2. 二磷酸伯氨喹红外图谱(IR2)

  3. 二磷酸伯氨喹质谱(MS)

上一页 1/4 下一页

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VA9660000
CAS REGISTRY NUMBER :
63-45-6
LAST UPDATED :
199509
DATA ITEMS CITED :
11
MOLECULAR FORMULA :
C15-H21-N3-O.2H3-O4-P
MOLECULAR WEIGHT :
455.39
WISWESSER LINE NOTATION :
T66 BNJ HO1 JMY1&3Z &..H3.P-O4 2

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 :
177 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 :
68 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 :
105 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 :
Bird - domestic
DOSE/DURATION :
19300 ug/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
DOSE :
540 mg/kg
SEX/DURATION :
female 8-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
600 mg/kg
SEX/DURATION :
female 8-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
480 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Maternal Effects - other effects

MUTATION DATA

TYPE OF TEST :
DNA inhibition
TEST SYSTEM :
Microorganism - not otherwise specified
DOSE/DURATION :
5 mg/L
REFERENCE :
AMACCQ Antimicrobial Agents and Chemotherapy. (American Soc. for Microbiology, 1913 I St., NW, Washington, DC 20006) V.1- 1972- Volume(issue)/page/year: 1,259,1972 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3750 No. of Facilities: 206 (estimated) No. of Industries: 2 No. of Occupations: 5 No. of Employees: 2809 (estimated) No. of Female Employees: 2111 (estimated)
毒理学数据：

急性毒性：大鼠口经LD50： 177 mg/kg；小鼠口经LD50：68 mg/kg；小鼠腹腔LD50： 105 mg/kg；鸟静脉LD50：19300 ug/kg；
 繁殖：大鼠口经TDLo：600 mg/kgSEX/DURATION : female 8-13 day(s) after conception；
             大鼠口经TDLo：480 mg/kgSEX/DURATION : female 6-15 day(s) after conception；
致突变：沙门氏菌Mutation in microorganismsTEST SYSTEM：200 ug/plate；
               微生物（不除非另作说明）DNA inhibitionTEST SYSTEM：5 mg/L

MSDS 展开↓

Name: Primaquine diphosphate 99+% Material Safety Data Sheet
Synonym: 8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline diphosphat
CAS: 63-45-6
Section 1 - Chemical Product   MSDS Name:Primaquine diphosphate 99+% Material Safety Data Sheet
Synonym:8-(4-Amino-1-methylbutylamino)-6-methoxyquinoline diphosphat
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
63-45-6 Primaquine diphosphate 99+ 200-560-8
Hazard Symbols: T
Risk Phrases: 25
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Toxic if swallowed.
Potential Health Effects
The toxicological properties of this material have not been investigated. Use appropriate procedures to prevent opportunities for direct contact with the skin or eyes and to prevent inhalation.
Section 4 - FIRST AID MEASURES
  Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up, then place into a suitable container for disposal.
Section 7 - HANDLING and STORAGE
  Handling:
Not available.
Storage:
Not available.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate general or local exhaust ventilation to keep airborne concentrations below the permissible exposure limits.
Exposure Limits CAS# 63-45-6: Personal Protective Equipment Eyes: Wear safety glasses and chemical goggles if splashing is possible.
Skin:
Wear appropriate protective gloves and clothing to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
Wear a NIOSH/MSHA or European Standard EN 149 approved full-facepiece airline respirator in the positive pressure mode with emergency escape provisions.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: orange
Odor: None reported.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 205.00 - 206.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C15H21N3O.2H3PO4
Molecular Weight: 455.34
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Not available.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, phosphine, carbon monoxide, carbon dioxide, nitrogen.
Hazardous Polymerization: Has not been reported.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 63-45-6: VA9660000 LD50/LC50:
CAS# 63-45-6: Oral, mouse: LD50 = 68 mg/kg; Oral, rat: LD50 = 177 mg/kg.
Carcinogenicity:
Primaquine diphosphate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: T
Risk Phrases:
R 25 Toxic if swallowed.
Safety Phrases:
S 22 Do not breathe dust.
WGK (Water Danger/Protection)
CAS# 63-45-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 63-45-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 63-45-6 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2933499090

概述：
2933499090. 其他含喹琳或异喹啉环系的化合物〔但未进一步稠合的〕. 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：
2933499090. other compounds containing in the structure a quinoline or isoquinoline ring-system (whether or not hydrogenated), not further fused. 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、   氢键供体数量：8

2、   氢键受体数量：12

3、   可旋转化学键数量：6

4、   拓扑分子极性表面积（TPSA）：216

5、   重原子数量：29

6、   表面电荷：0

7、   复杂度：312

8、   同位素原子数量：0

9、   确定原子立构中心数量：0

10、   不确定原子立构中心数量：1

11、   确定化学键立构中心数量：0

12、   不确定化学键立构中心数量：0

13、   共价键单元数量：3

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