叔丁基 N-(3-甲酸基苄基)氨基甲酸酯 | 170853-04-0

• 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: 叔丁基 N-(3-甲酸基苄基)氨基甲酸酯
• 中文别名: 叔丁基N-(3-甲酸基苄基)氨基甲酸酯；n-(3-甲酰基苄基)氨基甲酸叔丁酯
• 英文名称: t-butyl N-(3-formylbenzyl)carbamate
• 英文别名: tert-butyl (3-formylbenzyl)carbamate；tert-butyl 3-formylbenzylcarbamate；t-butyl 3-formylbenzylcarbamate；(3-formyl-benzyl)-carbamic acid tert-butyl ester；(3-formyl-benzyl)carbamic acid tert-butyl ester；tert-butyl N-(3 formylbenzyl)carbamate；tert-butyl N-[(3-formylphenyl)methyl]carbamate
• CAS: 170853-04-0
• 化学式: C₁₃H₁₇NO₃
• mdl: MFCD06659091
• 分子量: 235.283
• InChiKey: JORXNWZTJLYRQA-UHFFFAOYSA-N

物化性质

• 熔点：
  59 °C
• 沸点：
  382.9±35.0 °C(Predicted)
• 密度：
  1.108±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.384
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Harmful
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	tert-Butyl N-(3-formylbenzyl)carbamate Material Safety Data Sheet
Synonym:
CAS:	170853-04-0

Section 1 - Chemical Product MSDS Name: tert-Butyl N-(3-formylbenzyl)carbamate Material Safety Data Sheet
Synonym:

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
170853-04-0	tert-Butyl N-(3-formylbenzyl)carbamate	90+%	unlisted

+++++
Hazard Symbols: XN

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Causes respiratory tract irritation.
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. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
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.
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 water spray, dry chemical, carbon dioxide, or chemical foam.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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SECTION 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 170853-04-0: Personal Protective Equipment
Eyes:
Not available.
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: Oil
Color: Pale yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C13H17NO3
Molecular Weight: 235.29

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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, strong bases, amines.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 170853-04-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
tert-Butyl N-(3-formylbenzyl)carbamate - 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: XN
Risk Phrases:
R 22 Harmful if swallowed. R 36/37/38 Irritating to eyes, respiratory system and skin.
Safety Phrases:
S 23 Do not inhale gas/fumes/vapour/spray. S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 170853-04-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 170853-04-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 170853-04-0 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 1/27/2005 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  叔丁基 N-(3-甲酸基苄基)氨基甲酸酯 在 盐酸 、 potassium tert-butylate 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 反应 7.33h， 生成 3-(3-aminomethyl-phenyl)-acrylic acid methyl ester hydrochloride
  参考文献：
  名称：

  HISTONE DEACETYLASE INHIBITORS

  摘要：

  该披露提供了I式化合物及其制备方法。这些化合物作为组蛋白去乙酰化酶的抑制剂。

  公开号：

  US20120101099A1
• 作为产物：
  描述：

  间甲基苯甲酸 在 偶氮二异丁腈 N-溴代丁二酰亚胺(NBS) 、 氯化亚砜 、 dimethyl sulfide borane 、 水 、 sodium acetate 、 碳酸氢钠 、 一水合肼 、 pyridinium chlorochromate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 四氯化碳 、 二氯甲烷 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 33.17h， 生成 叔丁基 N-(3-甲酸基苄基)氨基甲酸酯
  参考文献：
  名称：

  HISTONE DEACETYLASE INHIBITORS

  摘要：

  该披露提供了I式化合物及其制备方法。这些化合物作为组蛋白去乙酰化酶的抑制剂。

  公开号：

  US20120101099A1

文献信息

• Chemistry and folding of photomodulable peptides – stilbene and thioaurone-type candidates for conformational switches
  作者：Máté Erdélyi、Miranda Varedian、Christian Sköld、Ida B. Niklasson、Johanna Nurbo、Åsa Persson、Jonas Bergquist、Adolf Gogoll

  DOI：10.1039/b812001c

  日期：——

  Optimized synthetic strategies for the preparation of photoswitchable molecular scaffolds based on stilbene or on thioaurone chromophores and their conformationally directing properties, as studied by computations and by NMR spectroscopy, are addressed. For the stilbene peptidomimetics 1, 2 and 3, the length of connecting linkers between the chromophore and the peptide strands was varied, resulting in photochromic dipeptidomimetics with various flexibility. Building blocks of higher rigidity, based on para-substituted thioaurone (4 and 6) and meta-substituted thioaurone chromophores (5 and 7) are shown to have a stronger conformationally directing effect. Design, synthesis, theoretical and experimental conformational analyses are presented.

  以芪或硫代金酮为发色团的优化合成策略，用于制备光控分子骨架及其构象导向性质，通过计算和核磁共振波谱学进行了研究。对于芪类拟肽1、2和3，连接发色团与肽链之间的连接链长度有所变化，从而产生了具有不同柔韧性的光致变色二肽拟肽。基于对位取代硫代金酮（4和6）和间位取代硫代金酮发色团（5和7）的更高刚性构建单元显示出更强的构象导向效应。介绍了设计、合成、理论和实验构象分析。
• Medicine comprising dicyanopyridine derivative
  申请人：——

  公开号：US20030232860A1

  公开（公告）日：2003-12-18

  Compounds having a high conductance-type of calcium-activated K channel opening effect and a smooth muscle relaxant effect for bladder based on the K-channel opening effect, which can be used in treating pollakiuria and urinary incontinence, are provided. 3,5-Dicyanopyridine derivatives or their salts.

  基于K通道开放效应的高导电型钙激活K通道开放效应和平滑肌松弛剂效应的化合物，可用于治疗尿频和尿失禁。提供3,5-二氰基吡啶衍生物或其盐。
• MEDICINE COMPRISING DICYANOPYRIDINE DERIVATIVE
  申请人：YAMANOUCHI PHARMACEUTICAL CO. LTD.

  公开号：EP1302463A1

  公开（公告）日：2003-04-16

  Compounds having a high conductance-type of calcium-activated K channel opening effect and a smooth muscle relaxant effect for bladder based on the K-channel opening effect, which can be used in treating pollakiuria and urinary incontinence, are provided. 3,5-Dicyanopyridine derivatives or their salts.

  基于K通道开放效应具有高导电型钙激活K通道开放效应和平滑肌松弛作用的化合物，可用于治疗尿频和尿失禁。提供3,5-二氰基吡啶衍生物或其盐。
• SUBSTITUTED ISOXAZOLINE DERIVATIVES
  申请人：Chubb Nathan Anthony Logan

  公开号：US20110251247A1

  公开（公告）日：2011-10-13

  This invention recites substituted isoxazoline derivatives of Formula (1) or a veterinarily acceptable salt thereof, with parasiticidal activity, compositions thereof, and their use as a parasiticide in animals or birds where R 1a , R 1b , R 1c , R 2 , R 3 , and n are as described herein.

  这项发明涉及Formula（1）的取代异噁唑啉衍生物或其兽医学上可接受的盐，具有杀虫活性，以及这些衍生物的组合物，并将它们用作动物或鸟类的杀虫剂，其中R1a、R1b、R1c、R2、R3和n如本文所述。
• Enzyme Inhibitors
  申请人：Bavetsias Vassilios

  公开号：US20090247507A1

  公开（公告）日：2009-10-01

  Compounds of formula (I), are aurora kinase inhibitors: wherein X is —N—, —CH2—N—, —CH2—CH—, or —CH—; R1 is a radical of formula (IA) wherein Z is —CH2—, —NH—, -0-, —S(O)— —S—, —S(O)2 or a divalent monocyclic carbocyclic or heterocyclic radical having 3-7 ring atoms; Alk is an optionally substituted divalent C1-C6 alkylene radical; A is hydrogen or an optionally substituted monocyclic carbocyclic or heterocyclic ring having 5-7 ring atoms; r, s and t are independently 0 or 1, provided that when A is hydrogen then at least one of r and s is 1; R2 is halogen, —CN, —CF3, —OCH3, or cyclopropyl; and R3 is a radical of formula (IB) wherein Q is hydrogen or an optionally substituted phenyl or monocyclic heterocyclic ring with 5 or 6 ring atoms; Z&It;1> is —S—, —S(O)—, —S(O)2—, —O—, —SO2NH—, —NHSO2—, NHC(═O)NH, —NH(C═S)NH—, Or —N(R4)—wherein R4 is hydrogen, C1-C3 alkyl, cycloalkyl, or benzyl; and Alk&It;1> and Alk&It;2> are, independently, optionally substituted divalent C1-C3 alkylene radicals; and m, n and p are independently 0 or 1. Data supplied from the esp@cenet datatbase—Worldwide d77

  式(I)的化合物是极光激酶抑制剂：其中X是—N—、—CH2—N—、—CH2—CH—或—CH—；R1是式(IA)的基团，其中Z是—CH2—、—NH—、-O-、—S(O)—、—S—、—S(O)2或具有3-7个环原子的二价单环碳环或杂环基团；Alk是任选取代的二价C1-C6亚烷基基团；A是氢或任选取代的具有5-7个环原子的单环碳环或杂环环；r、s和t独立地为0或1，前提是当A为氢时，至少一个r和s为1；R2是卤素、—CN、—CF3、—OCH3或环丙基；R3是式(IB)的基团，其中Q是氢或任选取代的苯基或具有5或6个环原子的单环杂环环；Z<1>是—S—、—S(O)—、—S(O)2—、—O—、—SO2NH—、—NHSO2—、NHC(═O)NH、—NH(C═S)NH—或—N(R4)—，其中R4是氢、C1-C3烷基、环烷基或苄基；Alk<1>和Alk<2>独立地是任选取代的二价C1-C3亚烷基基团；m、n和p独立地为0或1。数据来自esp@cenet数据库—Worldwide d77。