85102-99-4 (1-苄基-1H-咪唑-5-甲醛,1-benzyl-1H-imidazole-5-carbaldehyde)

快速询单

结构式：

1-苄基-1H-咪唑-5-甲醛MOL文件

CAS号：

85102-99-4

中文名称：

1-苄基-1H-咪唑-5-甲醛

英文名称：

1-benzyl-1H-imidazole-5-carbaldehyde

分子式：

C₁₁H₁₀N₂O

分子量：

186.20990228653

1-苄基-1H-咪唑-5-甲醛(85102-99-4)名称与标识符

名称

中文别名：

1-苄基-1H-咪唑-5-甲醛;

英文别名：

1-Benzyl-1H-imidazole-5-carboxaldehyde;3-Benzyl-3H-imidazole-4-carboxaldehyde;1-Benzyl-1H-imidazole-5-carbaldehyde;3-Benzyl-3H-imidazole-4-carbaldehyde;3-benzylimidazole-4-carbaldehyde;1-benzyl-5-formylimidazole;1-benzyl-5-imidazolecarbaldehyde;1-benzyl-5-imidazolecarboxaldehyde;1-Benzylimidazole-5-carbaldehyde;1-benzylimidazole-5-carboxaldehyde;1-(Phenylmethyl)-1H-imidazole-5-carboxaldehyde (ACI);Imidazole-5-carboxaldehyde, 1-benzyl- (6CI);1-benzyl-5-imidazole carbaldehyde;PB14288;EN300-1173897;DTXSID80378299;85102-99-4;CS-0053923;MFCD02179539;AKOS000302803;1-benzyl-5-imidazole aldehyde;4-(5-Formylimidazol-1-ylmethyl)benzene;CHEMBL191540;SCHEMBL1757759;QONDAZCJAPQGRX-UHFFFAOYSA-N;Q-103118;Z1201621646;P10221;AS-62750;1-Benzyl-1H-imidazole-5-carboxaldehyde, AldrichCPR;

标识符

MDL：

MFCD02179539

InChIKey：

QONDAZCJAPQGRX-UHFFFAOYSA-N

Inchi：

1S/C11H10N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2

SMILES：

O=CC1N(CC2C=CC=CC=2)C=NC=1

1-苄基-1H-咪唑-5-甲醛(85102-99-4)物化性质

实验特性

LogP : 1.74390
PSA : 34.89000
折射率 : 1.592
沸点 : 383.7℃ at 760 mmHg
熔点 : 46-49°C
闪点 : 185.8 °C
密度 : 1.12

计算特性

精确分子量 : 186.07900
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 3
同位素质量 : 186.079
重原子数量 : 14
复杂度 : 190
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） : 1.4
拓扑分子极性表面积 : 34.9A^2

1-苄基-1H-咪唑-5-甲醛(85102-99-4)安全信息

1-苄基-1H-咪唑-5-甲醛(85102-99-4)海关数据

海关编码：

2933290090

海关数据：

中国海关编码：

2933290090

概述：

2933290090. 其他结构含非稠合咪唑环的化合物. 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

Summary：

2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

1-苄基-1H-咪唑-5-甲醛(85102-99-4)推荐厂家更多厂家(20)

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上海甄准生物科技有限公司	13816009161 021-68920155	姜经理13816009161	3001086693	询单

1-苄基-1H-咪唑-5-甲醛(85102-99-4)合成路线

合成路线：1 步

80304-50-3

_97%

85102-99-4

反应条件：

1.1 Reagents: Manganese oxide (MnO2) Solvents: 1,4-Dioxane ; 3 h, 30 - 40 °C

参考文献：

Novel N-(4-piperidinyl)benzamide antimalarials with mammalian protein farnesyltransferase inhibitory activity

Ryckebusch, Adina; Gilleron, Pauline; Millet, Regis; Houssin, Raymond; Lemoine, Amelie; et al, Chemical & Pharmaceutical Bulletin, 2005, 53(10), 1324-1326

合成路线：1 步

626242-04-4

_93%

85102-99-4

反应条件：

1.1 Reagents: Lithium hydroxide Solvents: Tetrahydrofuran , Water ; 2 h, 0 °C
1.2 Reagents: Hydrochloric acid Solvents: Water ; pH 7
1.3 Reagents: Manganese oxide (MnO2) Solvents: Dichloromethane , 1,4-Dioxane ; 12 h, 45 °C

参考文献：

Structure-Guided Discovery of Potent Antifungals that Prevent Ras Signaling by Inhibiting Protein Farnesyl transferase

Wang, You; Xu, Feng; Nichols, Connie B. ; Shi, Yuqian; Hellinga, Homme W. ; et al, Journal of Medicinal Chemistry, 2022, 65(20), 13753-13770

合成路线：1 步

160999-35-9

_85%

85102-99-4

反应条件：

1.1 Reagents: Sodium periodate Catalysts: Dipotassium osmate Solvents: 1,4-Dioxane , Water

参考文献：

Synthesis of L-histidine specifically labeled with stable isotopes

Cappon, J. J.; Witters, K. D.; Baart, J.; Verdegem, P. J. E.; Hoek, A. C.; et al, Recueil des Travaux Chimiques des Pays-Bas, 1994, 113(6), 318-28

合成路线：1 步

80304-50-3

_80%

85102-99-4

反应条件：

1.1 Reagents: Manganese oxide (MnO2) Solvents: 1,4-Dioxane

参考文献：

Preparation and structure determination of 1-benzyl-, 1-methyl- and 1H-5-[(2-nitro-2-phenyl)ethenyl]imidazoles

Aulaskari, Paula; Ahlgren, Markku; Rouvinen, Juha; Vainiotalo, Pirjo; Pohjala, Esko; et al, Journal of Heterocyclic Chemistry, 1996, 33(4), 1345-1354

合成路线：1 步

80304-50-3

_78%

85102-99-4

反应条件：

1.1 Reagents: Manganese oxide (MnO2) Solvents: 1,4-Dioxane ; 6 h, 85 °C

参考文献：

Structure-based design of imidazole-containing peptidomimetic inhibitors of protein farnesyltransferase

Ohkanda, Junko; Strickland, Corey L.; Blaskovich, Michelle A.; Carrico, Dora; Lockman, Jeffrey W.; et al, Organic & Biomolecular Chemistry, 2006, 4(3), 482-492

合成路线：1 步

33016-47-6

103-63-9

_75%

85102-99-4

反应条件：

1.1 Solvents: Acetonitrile ; rt → 60 °C; 24 h, 60 °C; cooled

参考文献：

Structurally Simple Inhibitors of Lanosterol 14α-Demethylase Are Efficacious In a Rodent Model of Acute Chagas Disease

Suryadevara, Praveen Kumar; Olepu, Srinivas; Lockman, Jeffrey W.; Ohkanda, Junko; Karimi, Mandana; et al, Journal of Medicinal Chemistry, 2009, 52(12), 3703-3715

合成路线：1 步

80304-50-3

_70%

85102-99-4

反应条件：

1.1 Reagents: Manganese oxide (MnO2) Solvents: 1,4-Dioxane ; 3 h, 30 - 40 °C

参考文献：

Potent and Selective Farnesyl Transferase Inhibitors

Millet, Regis; Domarkas, Juozas; Houssin, Raymond; Gilleron, Pauline; Goossens, Jean-Francois; et al, Journal of Medicinal Chemistry, 2004, 47(27), 6812-6820

合成路线：1 步

80304-50-3

_63%

85102-99-4

反应条件：

1.1 Reagents: Manganese oxide (MnO2)

参考文献：

Synthesis of N'-aryl- and N'-benzyl substituted imidazole-4- and imidazole-5-carbaldehydes

Antonini, Ippolito; Cristalli, Gloria; Franchetti, Palmarisa; Grifantini, Mario; Martelli, Sante, Synthesis, 1983, (1), 47-9

合成路线：1 步

108512-15-8

_53%

85102-99-4

反应条件：

1.1 Reagents: Hydrogen Catalysts: Palladium Solvents: Ethanol
1.2 Reagents: Sodium hydroxide

参考文献：

Synthesis of 4(5)-acyl-, 1-substituted 5-acyl- and 1-substituted 4-acyl-1H-imidazoles from 4-aminoisoxazoles

Reiter, Lawrence A., Journal of Organic Chemistry, 1987, 52(13), 2714-26

合成路线：1 步

52726-21-3

_35%

85102-99-4

反应条件：

1.1 Reagents: Selenium dioxide Solvents: Acetic acid

参考文献：

The chemical simulation of the "ATP-imidazole" cycle

Ranganathan, Darshan; Farooqui, Firdous; Bhattacharyya, Dipti; Mehrotra, Sanjiv; Kesavan, K., Tetrahedron, 1986, 42(16), 4481-92

合成路线：1 步

反应条件：

1.1 Reagents: Propionic acid Solvents: Acetonitrile , Water ; 2 h, 60 °C; overnight, rt
1.2 Reagents: Hydrogen peroxide Solvents: Acetic acid , Water ; 10 min, < 40 °C; 180 min, rt
1.3 Reagents: Sodium sulfite Solvents: Water ; rt
1.4 Reagents: Ammonia Solvents: Water ; neutralized, rt
1.5 Reagents: Triethylamine , Sulfur trioxide-pyridine complex Solvents: Dimethyl sulfoxide ; 10 min, rt; 180 min, rt
1.6 Reagents: Ammonium chloride Solvents: Water ; rt

参考文献：

Parallel liquid synthesis of N,N'-disubstituted 3-aminoazepin-2-ones as potent and specific farnesyl transferase inhibitors

Le Diguarher, Thierry; Ortuno, Jean-Claude; Dorey, Gilbert; Shanks, David; Guilbaud, Nicolas; et al, Bioorganic & Medicinal Chemistry, 2003, 11(14), 3193-3204

合成路线：1 步

80304-50-3

85102-99-4

反应条件：

1.1 Reagents: Manganese oxide (MnO2) Solvents: 1,4-Dioxane

参考文献：

Practical multigram synthesis for 4(5)-vinylimidazole

Kokosa, John M.; Szafasz, Richard A.; Tagupa, Eumar, Journal of Organic Chemistry, 1983, 48(20), 3605-7

1-苄基-1H-咪唑-5-甲醛(85102-99-4)上下游

1-苄基-5-羟甲基-1H-咪唑

1-苄基-1H-咪唑-5-甲醛(85102-99-4) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: 1-Benzyl-1H-imidazole-5-carboxaldehyde
Synonyms:

Section 2. Hazards identi?cation
    Harmful by inhalation, in contact with skin, and if swallowed.
    H302:        Harmful if swallowed
    H319:        Causes serious eye irritation
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing

Section 3. Composition/information on ingredients.
Ingredient name: 1-Benzyl-1H-imidazole-5-carboxaldehyde
CAS number: 85102-99-4

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
    Eye contact:
    ?ushing of the eyes by separating the eyelids with ?ngers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

Section 5. Fire ?ghting measures
    In the event of a ?re involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.

Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator
    Hand precaution:        Wear suitable gloves/gauntlets
    Skin protection:        Wear suitable protective clothing
    Eye protection:        Wear suitable eye protection
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.

Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly quali?ed
    in the handling and use of potentially hazardous chemicals, who should take into account the ?re,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.

Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

Section 9. Physical and chemical properties
    Appearance:        Not speci?ed
    Boiling point:        No data
    Melting point:        No data
    Flash point:        No data
    Density:        No data
    Molecular formula:        C11H10N2O
    Molecular weight:        186.2

Section 10. Stability and reactivity
    Conditions to avoid: Heat, ?ames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

Section 11. Toxicological information
No data.

Section 12. Ecological information
No data.

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

Section 14. Transportation information
Non-harzardous for air and ground transportation.

Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A