2-羟基马尿酸

2-羟基马尿酸 基本信息
CAS号 487-54-7 分子式 C9H9NO4
分子量 195.17 精确质量 　195.05316
PSA 　86.6 A2 LogP 　0.808±0.575
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目录
基本信息 物化性质 安全信息 合成路线 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：
487-54-7
3D弹球模型：
立即前往扯扯看
分子式：
C9H9NO4
分子量：
195.17
中文名称：
2-羟基马尿酸
英文名称：
Glycine, N-(2-hydroxybenzoyl)-
中文别名：
2-羟基马尿酸;
O-羟基马尿酸
英文别名：
Glycine, N-(2-hydroxybenzoyl)-;
salicyluric acid;
2-Hydroxyhippuric acid;
2-HYDROXYHIPPURIC ACID;
2-[(2-hydroxybenzoyl)amino]acetic acid
精确分子量/精确质量：
195.05316
极性分子表面积/PSA：
86.6 A2
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。
EINECS：
207-661-6
PubChem：
24852733
InChI：
The Key: ONJSZLXSECQROL-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
淡灰色结晶粉末
密度：
1.400±0.06 g/cm3
熔点：
164 °C
沸点：
489.8±30.0 °C
闪点：
250.0±24.6 °C
水溶解性：
Soluble (29 g/L)
蒸汽压：
2.08E-10mmHg at 25°C
蒸汽密度：
2.08E-10 Torr
存储条件/存储方法：

密封储存，储存于阴凉、干燥的库房。

稳定性相关：

常温常压下稳定，避免与强氧化剂接触。

其它信息：

1.       性状：白色或类白色结晶状粉末

2.       密度（g/mL,25℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：164-169

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,11mmHg）：未确定

7.       折射率(n20/D)：未确定

8.       闪点（ºF）：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（mmHg,25ºC）：未确定

12.    饱和蒸气压（kPa,25ºC）：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：溶于水

安全信息展开↓

海关代码：
2924299090
危险类别码：
36/37/38
安全说明：
S24/25
RTECS号：
MR8160000
安全标志：
S24/25:防止皮肤和眼睛接触。
危险标志：
Xi

合成路线查看所有的合成路线

  • 178633-73-3

    178633-73-3

  • →

    ~91%

  • 487-54-7

    2-羟基马尿酸

  • 27796-49-2

    Methyl N-(2-methoxybenzoyl)glycinate

  • →

    ~38%

  • 487-54-7

    2-羟基马尿酸

  • 109-86-4

    乙二醇甲醚

  • +

  • 116601-30-0

    116601-30-0

  • →

  • 487-54-7

    2-羟基马尿酸

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MR8160000
CHEMICAL NAME :
Hippuric acid, o-hydroxy-
CAS REGISTRY NUMBER :
487-54-7
BEILSTEIN REFERENCE NO. :
2213833
LAST UPDATED :
199612
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C9-H9-N-O4
MOLECULAR WEIGHT :
195.19
WISWESSER LINE NOTATION :
QV1MVR BQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3 gm/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Cardiac - change in rate Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 38,9,1930
TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 30,399,1975
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
600 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Cardiac - change in rate Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 38,9,1930
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Bird - pigeon
DOSE/DURATION :
5730 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Cardiac - change in rate Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 38,9,1930
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Bird - pigeon
DOSE/DURATION :
2080 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Cardiac - change in rate Lungs, Thorax, or Respiration - other changes
REFERENCE :
AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 38,9,1930
毒理学数据：

1、急性毒性：大鼠经皮下LD50：3mg/kg；小鼠经口LD：>1mg/kg；小鼠经静脉LDLo：600mg/kg；鸽子经静脉LDLo：2080mg/kg；

MSDS 展开↓

Name: 2-Hydroxyhippuric acid 97% Material Safety Data Sheet
Synonym: Glycine, N-(2-hydroxybenzoyl)-; Glycine, N-salicyloyl-; N-(2-Hydroxybenzoyl)glycine; N-o-Hydroxybenzoylglycine; o-Hydroxyhippuric acid; Salicyloylglycine; Salicyluric acid
CAS: 487-54-7
Section 1 - Chemical Product   MSDS Name:2-Hydroxyhippuric acid 97% Material Safety Data Sheet
Synonym:Glycine, N-(2-hydroxybenzoyl)-; Glycine, N-salicyloyl-; N-(2-Hydroxybenzoyl)glycine; N-o-Hydroxybenzoylglycine; o-Hydroxyhippuric acid; Salicyloylglycine; Salicyluric acid
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
487-54-7 2-Hydroxyhippuric acid 97 207-661-6
Hazard Symbols: None Listed.
Risk Phrases: None Listed.
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin. The toxicological properties of this material have not been fully investigated.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be harmful if inhaled.
Chronic:
No information found.
Section 4 - FIRST AID MEASURES
  Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
If inhaled, remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.
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. Dusts at sufficient concentrations can form explosive mixtures with air. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use extinguishing media most appropriate for the surrounding fire.
Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions. Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Store in a cool, dry place. Keep container closed when not in use.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels.
Exposure Limits CAS# 487-54-7: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to minimize contact with skin.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystalline powder
Color: light gray
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 167.00 - 169.00 deg C
Autoignition Temperature: Not available.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H9NO4
Molecular Weight: 195.17
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Thermal decomposition or combustion may produce carbon monoxide, carbon dioxide, and nitrogen oxides..
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 487-54-7: MR8160000 LD50/LC50:
Not available.
Carcinogenicity:
2-Hydroxyhippuric acid - 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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:
Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 487-54-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 487-54-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 487-54-7 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：2924299090

概述：
2924299090. 其他环酰胺（包括环氨基甲酸酯）（包括其衍生物以及他们的盐）. 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:30.0%
申报要素：
品名, 成分含量, 用途, 包装
摘要/Summary：
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

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）：0.9

2、   氢键供体数量：3

3、   氢键受体数量：4

4、   可旋转化学键数量：3

5、   互变异构体数量：7

6、   拓扑分子极性表面积（TPSA）：86.6

7、   重原子数量：14

8、   表面电荷：0

9、   复杂度：229

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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