18358-63-9 (4-(甲氨基)苯甲酸甲酯,Methyl 4-(methylamino)benzoate)

快速询单

结构式：

4-(甲氨基)苯甲酸甲酯MOL文件

CAS号：

18358-63-9

中文名称：

4-(甲氨基)苯甲酸甲酯

英文名称：

Methyl 4-(methylamino)benzoate

分子式：

C₉H₁₁NO₂

分子量：

165.189142465591

4-(甲氨基)苯甲酸甲酯(18358-63-9)名称与标识符

名称

中文别名：

4-(甲氨基)苯甲酸甲酯;4-甲氨基苯甲酸甲酯;4-甲基氨基苯甲酸甲酯;4-叔丁硫杯[4]芳烃;4-氧代哌啶酮盐酸盐;N-甲基-4-甲氧羰基苯胺;4-(甲氨基)苯甲酸甲酯,98%;

英文别名：

Methyl 4-(methylamino)benzoate;Methyl 4-methylaminobenzoate;4-Methylaminobenzoic acid methyl ester;4-Methylamino-benzoic acid methyl ester;Methyl-(4-merthylamino)benzoate;4-(carbomethoxy)-N-methylaniline;4-(N-methylamino)benzoic acid methyl ester;Benzoic acid,4-(methylamino)-,methyl ester;Methyl 4(methylamino)benzoate;methyl 4-(N-methyl)aminobenzoate;methyl N-methyl-4-aminobenzoate;Methyl p-(N-methylamino)benzoate;Methyl p-(methylamino)benzoate;NSC 109525;NSC 117658;METHYL 4-(N-METHYLAMINO)BENZOATE;N-Methyl-4-methoxycarbonylaniline;4-(Methoxycarbonyl)-N-methylaniline;Methyl 4-methylaminobenzoate ,98%;Benzoic acid, 4-(methylamino)-, methyl ester;LLAMGYUWYUMHCH-UHFFFAOYSA-N;methyl 4-methylaninobenzoate;4-carbomethoxy-N-methylaniline;methyl 4-(methylamino)-benzoate;METHYL-4-METHYLAMINOBENZOATE;SBB048194;NSC109525;STK50;SY109318;NC-0215;MFCD00017198;1-BENZYLAMINO-CYCLOHEXANECARBOXYLICACIDHYDROCHLORIDE;BB 0257593;AKOS009047667;SB75864;EN300-31230;NSC117658;p-Aminobenzoic acid di-methyl derivative;NSC-109525;18358-63-9;CS-0094663;FT-0628845;DTXSID40171445;NSC-117658;Methyl4-(methylamino)benzoate;SCHEMBL697023;J-011760;4-methylamino-benzoic acid methylester;aniline, 4-methoxycarbonyl-N-methyl-;DB-044499;STK503896;DTXCID4093936;

标识符

MDL：

MFCD00017198

InChIKey：

LLAMGYUWYUMHCH-UHFFFAOYSA-N

Inchi：

1S/C9H11NO2/c1-10-8-5-3-7(4-6-8)9(11)12-2/h3-6,10H,1-2H3

SMILES：

O(C)C(C1C=CC(=CC=1)NC)=O

BRN：

2803327

4-(甲氨基)苯甲酸甲酯(18358-63-9)物化性质

实验特性

LogP : 1.58790
PSA : 38.33000
折射率 : 1.562
水溶性 : It is slightly soluble in water. (1.2 g/L) (25°C insoluble in hexane.
沸点 : 277.5±23.0 ºC (760 Torr),
熔点 : 95.5 ºC
闪点 : 121.6±22.6 ºC,
溶解度 : 微溶 (1.2 g/L) (25 ºC),
颜色与性状 : 不确定
溶解性 : 不确定
密度 : 1.125±0.06 g/cm3 (20 ºC 760 Torr),

计算特性

精确分子量 : 165.07900
氢键供体数量 : 1
氢键受体数量 : 3
可旋转化学键数量 : 3
同位素质量 : 165.078979
重原子数量 : 12
复杂度 : 151
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 2.2
互变异构体数量 : 3
表面电荷 : 0
拓扑分子极性表面积 : 38.3

4-(甲氨基)苯甲酸甲酯(18358-63-9)安全信息

RTECS号： NJ6700000
WGK Germany： 3
安全术语： S22;S24/25
安全说明： S26; S36/37/39; S45
风险术语： R11; R34
危险品标志： F C
危险品运输编号： 1672
HazardClass： IRRITANT

4-(甲氨基)苯甲酸甲酯(18358-63-9)海关数据

海关编码：

2922499990

海关数据：

中国海关编码：

2922499990

概述：

2922499990 其他氨基酸及其酯及它们的盐（含有一种以上含氧基的除外）. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 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, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装

监管条件：

A.入境货物通关单
B.出境货物通关单

检验检疫类别：

P.进境动植物、动植物产品检疫
Q.出境动植物、动植物产品检疫
R.进口食品卫生监督检验
S.出口食品卫生监督检验
M.进口商品检验
N.出口商品检验

Summary：

HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

4-(甲氨基)苯甲酸甲酯(18358-63-9)推荐厂家更多厂家(33)

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湖北摆渡化学有限公司	13517219350 13517219350	彭星	1400878899	询单
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江苏永健医药科技有限公司	17701422016	韩经理	3587493084	询单
湖北成海化工有限公司	13986212397 027-59220433	张思胧	1400858822	询单
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巨胜化学研究院	18064118002 027-59599240	陈盼	1400838822	询单
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4-(甲氨基)苯甲酸甲酯(18358-63-9)合成路线

合成路线：1 步

反应条件：

1.1 300 - 900 °C

参考文献：

Synthesis and pyrolysis of two novel pyrrole ester flavor precursors

Fan, Wenpeng ; et al, Journal of Heterocyclic Chemistry, 2022, 59(8), 1397-1406

合成路线：2 步

反应条件：

1.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide Solvents: Dichloromethane ; 1 h, rt
1.2 Catalysts: 4-(Dimethylamino)pyridine ; 24 h, rt
2.1 300 - 900 °C

参考文献：

Synthesis and pyrolysis of two novel pyrrole ester flavor precursors

Fan, Wenpeng ; et al, Journal of Heterocyclic Chemistry, 2022, 59(8), 1397-1406

合成路线：3 步

反应条件：

1.1 Reagents: Sodium borohydride Solvents: Methanol ; 20 min, 0 °C
1.2 Reagents: Sodium chloride Solvents: Water ; 2 min
2.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide Solvents: Dichloromethane ; 1 h, rt
2.2 Catalysts: 4-(Dimethylamino)pyridine ; 24 h, rt
3.1 300 - 900 °C

参考文献：

Synthesis and pyrolysis of two novel pyrrole ester flavor precursors

Fan, Wenpeng ; et al, Journal of Heterocyclic Chemistry, 2022, 59(8), 1397-1406

合成路线：3 步

反应条件：

1.1 300 - 900 °C
2.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide Solvents: Dichloromethane ; 1 h, rt
2.2 Catalysts: 4-(Dimethylamino)pyridine ; 24 h, rt
3.1 300 - 900 °C

参考文献：

Synthesis and pyrolysis of two novel pyrrole ester flavor precursors

Fan, Wenpeng ; et al, Journal of Heterocyclic Chemistry, 2022, 59(8), 1397-1406

合成路线：4 步

反应条件：

1.1 Reagents: Potassium carbonate Catalysts: Tetrabutylammonium bromide Solvents: Acetonitrile ; 17 h, 65 °C
2.1 Reagents: Sodium borohydride Solvents: Methanol ; 20 min, 0 °C
2.2 Reagents: Sodium chloride Solvents: Water ; 2 min
3.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide Solvents: Dichloromethane ; 1 h, rt
3.2 Catalysts: 4-(Dimethylamino)pyridine ; 24 h, rt
4.1 300 - 900 °C

参考文献：

Synthesis and pyrolysis of two novel pyrrole ester flavor precursors

Fan, Wenpeng ; et al, Journal of Heterocyclic Chemistry, 2022, 59(8), 1397-1406

合成路线：4 步

反应条件：

1.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide Solvents: Dichloromethane ; 1 h, rt
1.2 Catalysts: 4-(Dimethylamino)pyridine ; 24 h, rt
2.1 300 - 900 °C
3.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide Solvents: Dichloromethane ; 1 h, rt
3.2 Catalysts: 4-(Dimethylamino)pyridine ; 24 h, rt
4.1 300 - 900 °C

参考文献：

Synthesis and pyrolysis of two novel pyrrole ester flavor precursors

Fan, Wenpeng ; et al, Journal of Heterocyclic Chemistry, 2022, 59(8), 1397-1406

合成路线：5 步

反应条件：

1.1 Reagents: Sodium periodate Solvents: Water ; 10 min, rt
2.1 Reagents: Potassium carbonate Catalysts: Tetrabutylammonium bromide Solvents: Acetonitrile ; 17 h, 65 °C
3.1 Reagents: Sodium borohydride Solvents: Methanol ; 20 min, 0 °C
3.2 Reagents: Sodium chloride Solvents: Water ; 2 min
4.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide Solvents: Dichloromethane ; 1 h, rt
4.2 Catalysts: 4-(Dimethylamino)pyridine ; 24 h, rt
5.1 300 - 900 °C

参考文献：

Synthesis and pyrolysis of two novel pyrrole ester flavor precursors

Fan, Wenpeng ; et al, Journal of Heterocyclic Chemistry, 2022, 59(8), 1397-1406

合成路线：6 步

反应条件：

1.1 Reagents: Sodium bicarbonate Solvents: Water ; 24 h, rt
2.1 Reagents: Sodium periodate Solvents: Water ; 10 min, rt
3.1 Reagents: Potassium carbonate Catalysts: Tetrabutylammonium bromide Solvents: Acetonitrile ; 17 h, 65 °C
4.1 Reagents: Sodium borohydride Solvents: Methanol ; 20 min, 0 °C
4.2 Reagents: Sodium chloride Solvents: Water ; 2 min
5.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide Solvents: Dichloromethane ; 1 h, rt
5.2 Catalysts: 4-(Dimethylamino)pyridine ; 24 h, rt
6.1 300 - 900 °C

参考文献：

Synthesis and pyrolysis of two novel pyrrole ester flavor precursors

Fan, Wenpeng ; et al, Journal of Heterocyclic Chemistry, 2022, 59(8), 1397-1406

4-(甲氨基)苯甲酸甲酯(18358-63-9)上下游

N-甲基邻氨基苯甲酸二氧化碳对氨基苯甲酸对氨基苯甲酸甲酯巯基乙酸碘甲烷硫酸二甲酯

4-(甲氨基)苯甲酸甲酯(18358-63-9)相关文献

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4-(甲氨基)苯甲酸甲酯(18358-63-9) MSDS

基础信息

Version 1.0
Regulation (EC) No 1907/2006

1 - Product and Company Information

Product Name METHYL 4-(METHYLAMINO)BENZOATE - 50 MG

2 - Hazards Identification

SPECIAL INDICATION OF HAZARDS TO HUMANS AND THE ENVIRONMENT
May cause sensitization by skin contact.

3 - Composition/Information on Ingredients

    Product Name        CAS #        EC no        Annex I
    Index Number
    METHYL 4-(METHYLAMINO)BENZOATE        18358-63-9 None        None
    Formula        C9H11NO2
    Molecular Weight 165,1900 AMU

4 - First Aid Measures

    AFTER INHALATION
    If inhaled, remove to fresh air. If breathing becomes difficult,
    call a physician.
    AFTER SKIN CONTACT
    In case of skin contact, flush with copious amounts of water for
    at least 15 minutes. Remove contaminated clothing and shoes.
    Call a physician.
    AFTER EYE CONTACT
    In case of contact with eyes, flush with copious amounts of
    water for at least 15 minutes. Assure adequate flushing by
    separating the eyelids with fingers. Call a physician.
    AFTER INGESTION
    If swallowed, wash out mouth with water provided person is
    conscious. Call a physician.

5 - Fire Fighting Measures

    ALDRICH        www.molbase.com
    EXTINGUISHING MEDIA
    Suitable: Water spray. Carbon dioxide, dry chemical powder, or
    appropriate foam.
    SPECIAL RISKS
    Specific Hazard(s): Emits toxic fumes under fire conditions.
    SPECIAL PROTECTIVE EQUIPMENT FOR FIREFIGHTERS
    Wear self-contained breathing apparatus and protective clothing
    to prevent contact with skin and eyes.

6 - Accidental Release Measures

    PROCEDURE(S) OF PERSONAL PRECAUTION(S)
    Wear respirator, chemical safety goggles, rubber boots, and
    heavy rubber gloves.
    METHODS FOR CLEANING UP
    Sweep up, place in a bag and hold for waste disposal. Avoid
    raising dust. Ventilate area and wash spill site after material
    pickup is complete.

7 - Handling and Storage

    HANDLING
    Directions for Safe Handling: Avoid breathing dust. Avoid
    contact with eyes, skin, and clothing. Avoid prolonged or
    repeated exposure.
    STORAGE
    Conditions of Storage: Keep tightly closed.

8 - Exposure Controls / Personal Protection

    ENGINEERING CONTROLS
    Mechanical exhaust required.
    GENERAL HYGIENE MEASURES
    Wash thoroughly after handling. Wash contaminated clothing before
    reuse.
    PERSONAL PROTECTIVE EQUIPMENT
    Respiratory Protection: Use respirators and components tested and
    approved under appropriate government standards such as NIOSH (US)
    or CEN (EU). Where risk assessment shows air-purifying respirators
    are appropriate use a dust mask type N95 (US) or type P1 (EN 143)
    respirator.
    Special Protective Measures: Wear appropriate government approved
    respirator, chemical-resistant gloves, safety goggles, other
    protective clothing.

9 - Physical and Chemical Properties

    Appearance        Physical State: Solid
    Property        Value        At Temperature or Pressure
    pH        N/A
    BP/BP Range        N/A
    MP/MP Range        N/A
    ALDRICH        www.molbase.com
    Flash Point        N/A
    Flammability        N/A
    Autoignition Temp        N/A
    Oxidizing Properties N/A
    Explosive Properties N/A
    Explosion Limits        N/A
    Vapor Pressure        N/A
    Partition Coefficient Log Kow: 1,825
    Viscosity        N/A
    Vapor Density        N/A
    Saturated Vapor Conc. N/A
    Evaporation Rate        N/A
    Bulk Density        N/A
    Decomposition Temp.        N/A
    Solvent Content        N/A
    Water Content        N/A
    Surface Tension        N/A
    Conductivity        N/A
    Miscellaneous Data        N/A
    Solubility        N/A

10 - Stability and Reactivity

    STABILITY
    Stable: Stable.
    Materials to Avoid: Oxidizing agents.
    HAZARDOUS DECOMPOSITION PRODUCTS
    Hazardous Decomposition Products: Carbon monoxide, Carbon dioxide,
    Nitrogen oxides.
    HAZARDOUS POLYMERIZATION
    Hazardous Polymerization: Will not occur

11 - Toxicological Information

    SENSITIZATION
    Sensitization: Sensitizer.
    Skin: May cause allergic skin reaction. The preceding data, or
    interpretation of data, was determined using Quantitative
    Structure Activity Relationship (QSAR) modeling.
    SIGNS AND SYMPTOMS OF EXPOSURE
    To the best of our knowledge, the chemical, physical, and
    toxicological properties have not been thoroughly investigated.
    ROUTE OF EXPOSURE
    Skin Contact: May cause skin irritation.
    Skin Absorption: May be harmful if absorbed through the skin.
    Eye Contact: May cause eye irritation.
    Inhalation: May be harmful if inhaled. Material may be
    irritating to mucous membranes and upper respiratory tract.
    Ingestion: May be harmful if swallowed.

12 - Ecological Information

No data available.

13 - Disposal Considerations

    ALDRICH        www.molbase.com
    SUBSTANCE DISPOSAL
    Contact a licensed professional waste disposal service to dispose
    of this material. Dissolve or mix the material with a combustible
    solvent and burn in a chemical incinerator equipped with an
    afterburner and scrubber. Observe all federal, state, and local
    environmental regulations.

14 - Transport Information

    RID/ADR
    Non-hazardous for road transport.
    IMDG
    Non-hazardous for sea transport.
    IATA
    Non-hazardous for air transport.

15 - Regulatory Information

    CLASSIFICATION AND LABELING ACCORDING TO EU DIRECTIVES
    INDICATION OF DANGER: Xi
    Irritant.
    R-PHRASES: 43
    May cause sensitization by skin contact.
    S-PHRASES: 36/37
    Wear suitable protective clothing and gloves.
    Caution: Substance not yet fully tested (EU).

16 - Other Information

    WARRANTY
    The above information is believed to be correct but does not
    purport to be all inclusive and shall be used only as a guide. The
    information in this document is based on the present state of our
    knowledge and is applicable to the product with regard to
    appropriate safety precautions. It does not represent any
    guarantee of the properties of the product. Inc.,
    shall not be held liable for any damage resulting from handling or
    from contact with the above product. See reverse side of invoice
    or packing slip for additional terms and conditions of sale.
    Copyright 2010 Co. License granted to make
    unlimitedpaper copies for internal use only.
    DISCLAIMER
    For R&D use only. Not for drug, household or other uses.
    ALDRICH        www.molbase.com

SECTION 16 - ADDITIONAL INFORMATION
N/A