N-甲基马尿酸 | 2568-34-5

• 物质功能分类: 化学试剂 - 有机试剂 - 脂肪酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-甲基马尿酸
• 中文别名: 2-[苯甲酰基(甲基)氨基]乙酸
• 英文名称: N-benzoyl-N-methylglycine
• 英文别名: N-Methylhippuric acid；2-[benzoyl(methyl)amino]acetic acid
• CAS: 2568-34-5
• 化学式: C₁₀H₁₁NO₃
• mdl: MFCD00144940
• 分子量: 193.202
• InChiKey: PKCSYDDSNIJRIX-UHFFFAOYSA-N

物化性质

• 熔点：
  101-105 °C
• 沸点：
  329.41°C (rough estimate)
• 密度：
  1.2307 (rough estimate)
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与不相容的材料接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  57.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2924299090
• 储存条件：
  密封保存，应储存在阴凉干燥的仓库中。

SDS

Name:	n-Methylhippuric acid 99% Material Safety Data Sheet
Synonym:	N-(o-Toluoyl)glycin
CAS:	2568-34-5

Section 1 - Chemical Product MSDS Name:n-Methylhippuric acid 99% Material Safety Data Sheet
Synonym:N-(o-Toluoyl)glycin

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
2568-34-5	N-METHYLHIPPURIC ACID	99	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

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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.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid if irritation develops or persists. Flush skin with plenty of soap and water.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid if cough or other symptoms appear.
Notes to Physician:

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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:
Use agent most appropriate to extinguish fire.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 2568-34-5: 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 prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 101 - 104 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: C10H11NO3
Molecular Weight: 193.21

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 2568-34-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
N-METHYLHIPPURIC ACID - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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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# 2568-34-5: No information available.
Canada
CAS# 2568-34-5 is listed on Canada's NDSL List.
CAS# 2568-34-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 2568-34-5 is listed on the TSCA inventory.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-甲基马尿酸 在 吡啶 、 ammonium acetate 作用下， 生成 4-heptafluoropropyl-4-hydroxy-1-methyl-2-phenyl-4,5-dihydroimidazole
  参考文献：
  名称：

  Convenient Synthesis of 4-Trifluoromethyl-Substituted Imidazole Derivatives.

  摘要：

  美索离子4-三氟乙酰基-1,3-噁唑啉-5-醇盐（1）是由N-酰基-N-烷基甘氨酸（2）与三氟乙酸酐反应得到的，能够与氨反应生成4-三氟甲基-3,4-二氢咪唑（3），产率高。3的脱水反应高产率地生成4-三氟甲基咪唑（4）。1到3的这一新颖环转换过程是通过氨对环C-2位点的区域选择性攻击实现的。

  DOI：

  10.1248/cpb.49.461
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 氢氧化钾 作用下， 生成 N-甲基马尿酸
  参考文献：
  名称：

  Cook; Heilbron, Chemistry of Penicillin

  摘要：

  DOI：

文献信息

• The Hydrolysis of Esters Related to <i>O</i>-Hippuryl-2-hydroxybutanoic Acid by Carboxypeptidase A
  作者：John W. Bunting、Joe Murphy

  DOI：10.1139/v74-385

  日期：1974.7.15

  The hydrolysis of each of the following esters by bovine carboxypeptidase A has been studied at pH 7.5, 25°, ionic strength 0.5: O-hippuryl-, O-phenaceturyl-, O-aceturyl-, O-(N-methylhippuryl)-, and O-(N-hippurylglycyl)-2-hydroxybutanoic acids, and 2-(3-benzoylpropanoxy)-, 2-benzoxyacetoxy-, and 2-(4-phenylbutanoxy)butanoic acids. Substrate inhibition occurs with only the hippuric and phenaceturic acid esters and in the six other cases simple Michaelis–Menten kinetics are observed. The relatively minor variations in the structures of the acid moieties of these esters lead to quite large variations in K_m, although k_cat seems to be relatively independent of the nature of the acid moiety. Binding modes of substrate molecules at both the catalytic and inhibitory sites are discussed in the light of these observations.

  以下酯化物在pH 7.5、25°C、离子强度为0.5条件下，通过牛羧肽酶A的水解已经被研究：O-香豆酰基、O-苯乙酰基、O-乙酰基、O-(N-甲基香豆酰基)、O-(N-香豆酰甘氨酰)-2-羟基丁酸，以及2-(3-苯甲酰基丙酰氧基)-、2-苯甲酰基乙酸氧基-和2-(4-苯基丁酰氧基)丁酸。只有香豆酸和苯乙酸酯发生底物抑制，在其他六种情况下观察到简单的米氏-门特氏动力学。这些酯的酸基结构相对较小的变化导致Km有相当大的变化，尽管kcat似乎与酸基的性质相对独立。在这些观察结果的光下，讨论了底物分子在催化和抑制位点的结合模式。
• Cyclisation of α-acylamino-acids in the presence of perchloric acid to give 5-oxo-Δ²-oxazolinium perchlorates
  作者：G. V. Boyd、P. H. Wright

  DOI：10.1039/p19720000909

  日期：——

  benzaldehyde to give the hydroperchlorate of the labile geometrical isomer of 4-benzylidene-2-phenyloxazolinone. Ten N-substituted oxo-oxazolinium perchlorates were prepared and their reactions with benzaldehyde and amines are reported. The bicyclic perchlorate, obtained from p-nitrobenzoyl-L-proline, is easily racemised, probably via a mesoionic oxazolium oxide; the corresponding diphenylamino-compound is optically

  乙酸酐和高氯酸的简单α酰氨基酸的产率-5-氧代Δ动作2个-oxazolinium高氯酸盐，其可以被去质子化，以相应的饱和恶唑啉-5-酮。N-苯甲酰基-L-苯基丙氨酸得到L -4-苄基-2-苯基恶唑啉酮的氢高氯酸盐。由马尿酸制得的盐在用水，甲醇和各种胺处理后会发生开环反应。它与苯甲醛缩合，得到4-亚苄基-2-苯基恶唑啉酮的不稳定几何异构体的氢高氯酸盐。制备了十种N-取代的氧代-恶唑啉鎓高氯酸盐，并报道了它们与苯甲醛和胺的反应。从p获得的双环高氯酸盐-硝基苯甲酰基-L-脯氨酸很容易消旋，可能是通过中性离子的恶唑鎓氧化物消旋；相应的二苯氨基化合物是光学稳定的。
• PESTICIDAL COMPOSITIONS AND RELATED METHODS
  申请人：DOW AGROSCIENCES LLC

  公开号：US20150111734A1

  公开（公告）日：2015-04-23

  A pesticidal composition comprises at least one compounds selected from a compound of formula, or any agriculturally acceptable salt thereof, wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6, R 7 , R 8 , Q, Z, L, L a , and x are as described herein. A method of controlling pests comprises applying the pesticidal composition near a population of pests.

  一种杀虫组合物包括至少一种选择自以下化合物的化合物或其任何农业上可接受的盐，其中R1、R2、R3、R4、R5、R6、R7、R8、Q、Z、L、La和x如本文所述。一种控制害虫的方法包括在害虫种群附近施用该杀虫组合物。
• [EN] COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS ET UTILISATIONS DE CES DERNIERS
  申请人：YUMANITY THERAPEUTICS

  公开号：WO2018081167A1

  公开（公告）日：2018-05-03

  The present invention features compounds useful in the treatment of neurological disorders. The compounds of the invention, alone or in combination with other pharmaceutically active agents, can be used for treating or preventing neurological disorders.

  本发明涉及对神经系统疾病治疗中有用的化合物。本发明的化合物，单独或与其他药用活性剂结合，可用于治疗或预防神经系统疾病。
• Amino-acids and peptides. Part XXV. The mechanism of the base-catalysed racemisation of the p-nitrophenyl esters of acylpeptides
  作者：I. Antonovics、G. T. Young

  DOI：10.1039/j39670000595

  日期：——

  “direct exchange” mechanism of racemisation and that through the oxazolone, and it is concluded that such racemisation proceeds through the intermediate formation, racemisation, and coupling of the corresponding oxazolone. Evidence is also given that the conversion of benzyloxycarbonylglycyl-L-phenylalanine into its p-nitrophenyl ester by means of diphenyl-keten is accompanied by racemisation.

  的p苯甲酰基和苄氧羰基甘氨酰的硝基苯基酯大号-苯丙氨酸由三乙胺在二氯甲烷中速度远远超过是苄氧羰基和邻苯二甲酰基的类似酯外消旋大号-苯丙氨酸。结果表明，酰基肽酯与三乙胺可逆地反应，生成相应的恶唑酮，该平衡极大地有利于该酯。通过加入大量过量的苄氧羰基缩水甘油基苯丙氨酸衍生的恶唑酮，抑制了三乙胺对苯甲酰基缩水甘油基-L-苯丙氨酸对硝基苯酯的消旋作用，建议立即与p-硝基苯氧根阴离子，因此可防止形成外消旋酯的逆反应。该实验清楚地区分了外消旋的“直接交换”机理和通过恶唑酮的机理，得出的结论是，这种消旋通过相应的恶唑酮的中间体形成，消旋和偶联而进行。也有证据表明，通过二苯基-酮将苄氧羰基甘氨酰基-L-苯丙氨酸转化成其对硝基苯酯伴随着消旋作用。