885693-20-9 (1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯,tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate)

快速询单

结构式：

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯MOL文件

CAS号：

885693-20-9

中文名称：

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯

英文名称：

tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate

安全信息：

分子式：

C₁₆H₂₈BNO₄

分子量：

309.208825111389

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯(885693-20-9)名称与标识符

名称

中文别名：

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯;1-叔丁氧羰基-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯;1-叔丁氧羰基-1,2,5,6-四氢-3-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)吡啶;3-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)-5,6-二氢吡啶-1(2H)-甲酸叔丁酯;1-Boc-5,6-二氢-2H-吡啶-3-硼酸频哪醇酯;2-(1-Boc-1,2,5,6-四氢-3-吡啶基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷;1-Boc-1,2,5,6-四氢-3-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)吡啶;1-叔丁氧羰基-5,6-二氢-2H-吡啶-3-硼酸频哪醇酯;2-[1-(叔丁氧羰基)-1,2,5,6-四氢-3-吡啶基]-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷;1-叔丁氧羰基-1,2,5,6-四氢-3-吡啶硼酸频哪醇酯;5-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)-3,6-二氢吡啶-1(2H)-甲酸叔丁酯;

英文别名：

TERT-BUTYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-3,6-DIHYDROPYRIDINE-1(2H)-CARBOXYLATE;5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester;1-(tert-Butoxycarbonyl)-1,2,5,6-tetrahydro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate;1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester;1-Boc-5,6-dihydro-2H-pyridine-3-boronic acid pinacol ester;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate;tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;1-Boc-1,2,5,6-tetrahydro-3-pyridylboronic Acid Pinacol Ester;2-(1-Boc-1,2,5,6-tetrahydro-3-pyridyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-Boc-1,2,5,6-tetrahydro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;1-(tert-Butoxycarbonyl)-5,6-Dihydro-2H-pyridine-3-boronic Acid Pinacol Ester;1-(tert-Butoxycarbonyl)-1,2,5,6-tetrahydro-3-pyridylboronic Acid Pinacol Ester;2-[1-(tert-Butoxycarbonyl)-1,2,5,6-tetrahydro-3-pyridyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate;1(2H)-Pyridinecarboxylic acid, 5,6-dihydro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-dimethylethyl ester (9CI);885693-20-9;SY008465;tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate;PB25300;1-(Boc)-1,2,5,6-tetrahydropyridine-3-boronic acid pinacol ester;1-BOC-3,6-DIHYDRO-2H-PYRIDINE-5-BORONIC ACID PINACOL ESTER;B5844;DTXSID70678619;MFCD10697911;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridine-1(2H)-carboxylate, AldrichCPR;tert-Butyl3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridine-1(2H)-carboxylate;STL556518;Z1508686554;KEEIJBAOTMNSEN-UHFFFAOYSA-N;EN300-170563;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridine-1(2H)-carboxylate, 95%;(1-(TERT-BUTOXYCARBONYL)-1,2,5,6-TETRAHYDROPYRIDIN-3-YL)BORONIC ACID PINACOL ESTER;DS-13198;N-Boc-1,2,5,6-tetrahydropyridine-3-boronic Acid Pinacol Ester;5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester;5-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester;BBL102712;SCHEMBL520363;5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylicacid tert-butyl ester;AKOS015841253;tert-butyl 5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-3,6-DIHYDROPYRIDINE-1(2H)-CARBOXYLATE;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborol;CS-W005209;

标识符

MDL：

MFCD10697911

InChIKey：

KEEIJBAOTMNSEN-UHFFFAOYSA-N

Inchi：

1S/C16H28BNO4/c1-14(2,3)20-13(19)18-10-8-9-12(11-18)17-21-15(4,5)16(6,7)22-17/h9H,8,10-11H2,1-7H3

SMILES：

O=C(N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1)OC(C)(C)C

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯(885693-20-9)物化性质

实验特性

LogP : 3.12290
PSA : 48.00000
折射率 : 1.488
沸点 : 348℃ at 760 mmHg
熔点 : 103.0 to 107.0 deg-C
闪点 : 348.007 °C at 760 mmHg
密度 : 1.05

计算特性

精确分子量 : 309.21100
氢键供体数量 : 0
氢键受体数量 : 5
可旋转化学键数量 : 4
同位素质量 : 309.211
重原子数量 : 22
复杂度 : 463
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
拓扑分子极性表面积 : 48A^2

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯(885693-20-9)安全信息

符号： GHS07
WGK Germany： 3
危险品运输编号： NONH for all modes of transport
危害声明：H315-H319
警示性声明：P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
提示语：警告

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯(885693-20-9)海关数据

海关编码：

2934999090

海关数据：

中国海关编码：

2934999090

概述：

2934999090. 其他杂环化合物. 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

Summary：

2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯(885693-20-9)推荐厂家更多厂家(37)

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1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯(885693-20-9)合成路线

合成路线：1 步

2101498-93-3

24424-99-5

_95%

885693-20-9

反应条件：

1.1 Reagents: Triethylamine Solvents: Dichloromethane ; rt; 12 h, rt

参考文献：

gem-Difluorocyclopropanation of Alkenyl Trifluoroborates with the CF3SiMe3-NaI System

Hryshchuk, Oleksandr V.; Varenyk, Anatolii O.; Yurov, Yevhen; Kuchkovska, Yuliya O.; Tymtsunik, Andriy V.; et al, European Journal of Organic Chemistry, 2020, 2020(15), 2217-2224

合成路线：1 步

2489456-27-9

_72%

885693-20-9

反应条件：

1.1 Solvents: Dichloromethane ; 1 h, reflux; reflux → rt
1.2 Catalysts: Grubbs second generation catalyst ; rt; overnight, rt

参考文献：

Multigram Synthesis of Heterabicyclo[n.1.0]alkan-1-yl Trifluoroborates

Kleban, Ihor; Krokhmaliuk, Yevhen; Reut, Sofiia; Shuvakin, Serhii; Pendyukh, Vyacheslav V.; et al, European Journal of Organic Chemistry, 2021, 2021(47), 6551-6560

合成路线：1 步

180691-65-0

73183-34-3

_35%

885693-20-9

反应条件：

1.1 Reagents: Potassium acetate Catalysts: 1,1-Bis(diphenylphosphino)ferrocene , [1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium Solvents: 1,4-Dioxane ; 16 h, 80 °C

参考文献：

[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration

Tresadern, Gary ; Velter, Ingrid; Trabanco, Andres A. ; Van den Keybus, Frans; Macdonald, Gregor J.; et al, Journal of Medicinal Chemistry, 2020, 63(21), 12887-12910

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯(885693-20-9)上下游

3-(((三氟甲基)磺酰基)氧基)-5,6-二氢吡啶-1(2H)-羧酸叔丁酯联硼酸频那醇酯 N-叔丁氧羰基-3-哌啶酮

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯(885693-20-9)参考资料

Reaxys RN：

14562290

PubChem CID：

49835909

1-Boc-3,6-二氢-2H-吡啶-5-硼酸频哪醇酯(885693-20-9) MSDS

基础信息

Material Safety Data Sheet

Section 1. Identi?cation of the substance
Product Name: 1-Boc-5,6-dihydro-2h-pyridine-3-boronic acid pinacol ester
Synonyms: tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydropyridine-1(2H)-carboxylate

Section 2. Hazards identi?cation
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 1-Boc-5,6-dihydro-2h-pyridine-3-boronic acid pinacol ester
CAS number: 885693-20-9

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.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
    ?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, under ?20?C.

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: C16H28BNO4
    Molecular weight: 309.2

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