(4-羟基甲基苄基)-氨基甲酸叔丁酯 | 123986-64-1

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 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: (4-羟基甲基苄基)-氨基甲酸叔丁酯
• 中文别名: N-Boc-4-(氨甲基)苯甲醇；4-N-Boc-氨甲基苄醇；4-N-BOC-氨甲基苄醇
• 英文名称: tert-butyl 4-hydroxymethylbenzylcarbamate
• 英文别名: tert-butyl N-{[4-(hydroxymethyl)phenyl]methyl}carbamate；(4-hydroxymethyl-benzyl)-carbamic acid tert-butyl ester；4-[N-(tert-butoxycarbonyl)aminomethyl]-1-phenylmethanol；tert-Butyl 4-(Hydroxymethyl)benzylcarbamate；tert-butyl N-[[4-(hydroxymethyl)phenyl]methyl]carbamate
• CAS: 123986-64-1
• 化学式: C₁₃H₁₉NO₃
• 分子量: 237.299
• InChiKey: KUEPOWVQABAWRK-UHFFFAOYSA-N

物化性质

• 熔点：
  98 °C
• 沸点：
  397.2±30.0 °C(Predicted)
• 密度：
  1.106±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  58.6
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2924299090
• 危险标志：
  GHS07
• 危险性描述：
  H302
• 危险性防范说明：
  P261,P280,P305+P351+P338
• 储存条件：
  2-8°C，干燥密封保存。

SDS

Name:	(4-Hydroxymethyl-benzyl)-carbamic acid tert-butyl ester Material Safety Data Sheet
Synonym:	none know
CAS:	123986-64-1

Section 1 - Chemical Product MSDS Name:(4-Hydroxymethyl-benzyl)-carbamic acid tert-butyl ester Material Safety Data Sheet
Synonym:none know

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
123986-64-1	(4-Hydroxymethyl-benzyl)-carbamic acid	97+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation and 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:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
No information found.

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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. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:
Vacuum or sweep up material and place into a suitable disposal container. Avoid generating dusty conditions.

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Section 7 - HANDLING and STORAGE
Handling:
Use with adequate ventilation. Minimize dust generation and accumulation. 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:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 123986-64-1: 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: 97.5 - 98.5 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: C13H19NO3
Molecular Weight: 237.3

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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 acids, strong bases.
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# 123986-64-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(4-Hydroxymethyl-benzyl)-carbamic acid tert-butyl ester - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/22 Harmful by inhalation and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 22 Do not breathe dust.
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# 123986-64-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 123986-64-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 123986-64-1 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (4-羟基甲基苄基)-氨基甲酸叔丁酯 在 盐酸 、 四氯化碳 、 N,N-二异丙基乙胺 、 三苯基膦 作用下， 以 乙醇 、 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 34.25h， 生成 Fmoc-(4-氨基甲基苯基)乙酸
  参考文献：
  名称：

  具有半刚性i和i + 7侧链桥的肽的合成和研究，这些肽专为α-螺旋稳定化而设计。

  摘要：

  对肽α-螺旋构象的构象限制的搜索表明，苯环的对位取代的氨基酸衍生物可能适用于连接成对的侧链对，所述成对的侧链被螺旋的两个匝隔开。已使用14个残基的合成两亲性α-螺旋肽模型系统来研究一系列四个具有结构异构结构的此类桥的螺旋稳定作用。这些桥用于连接模型肽的3和10位。通过标准固相方法，包括在固相支持物上的环化，以高收率合成了这些肽。然后通过圆二色性（CD）光谱极化法研究它们的溶液构象和熔融行为，以及在反相HPLC柱上的洗脱行为。在水溶液和50％（v / v）的三氟乙醇中，最有效的螺旋稳定桥由通过酰胺键连接至（S）侧链官能团的4-（氨基甲基）苯基乙酸残基（AMPA）组成模型肽第3位的-2,3-二氨基丙酸残基（Dap）和第10位的天冬氨酸残基。该Dap3（AMPA），Asp10桥与两个Lys（i），Asp（i + 4）内酰胺桥在相同模型肽序列中掺入连接残基3和7、10和14。这表明其价值约为1 kcal

  DOI：

  10.1016/s0968-0896(98)00232-6
• 作为产物：
  描述：

  4-溴甲基苯甲醛 在 甲醇 、 sodium tetrahydroborate 、 sodium azide 、 三苯基膦 作用下， 以 四氢呋喃 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 (4-羟基甲基苄基)-氨基甲酸叔丁酯
  参考文献：
  名称：

  [EN] GLUCOSE SENSOR MOLECULE
  [FR] MOLÉCULE POUR DÉTECTEUR DE GLUCOSE

  摘要：

  本发明提供了一种葡萄糖传感器，该传感器具有含有公式（I）的键合位的葡萄糖受体：其中X、n、m和R1的定义如本文所述。还提供了一种用于此类葡萄糖传感器的葡萄糖传感器分子，该葡萄糖传感器分子含有公式（I）的键合位。已经发现，该键合位对葡萄糖具有特别好的选择性。

  公开号：

  WO2012095628A1

文献信息

• IMIDAZOLE CARBOXAMIDES
  申请人：Khilevich Albert

  公开号：US20100016373A1

  公开（公告）日：2010-01-21

  The present invention provides certain imidazole carboxamide derivatives, pharmaceutical compositions thereof, methods of using the same and processes for preparing the same.

  本发明提供了某些咪唑羧酰胺衍生物，其药物组合物，使用方法以及制备方法。
• [EN] BIOLOGICAL MATERIALS AND USES THEREOF<br/>[FR] MATÉRIELS BIOLOGIQUES ET LEURS UTILISATIONS
  申请人：ANTIKOR BIOPHARMA LTD

  公开号：WO2016046574A1

  公开（公告）日：2016-03-31

  The invention provides compounds comprising a therapeutic agent coupled to a carrier molecule, with a minimum coupling ratio of 5: 1; wherein the carrier molecule is (i) an antibody fragment or derivative thereof or (ii) an antibody mimetic or derivative thereof; and wherein the therapeutic agents are coupled onto a lysine amino acid residue; and further wherein the therapeutic agent is not a photosensitising agent. There is also provided uses, methods relating to such compounds, as well as processes for their manufacture.

  该发明提供了包含治疗剂与载体分子偶联的化合物，最低偶联比为5:1；其中，载体分子是(i)抗体片段或其衍生物，或(ii)抗体模拟物或其衍生物；治疗剂偶联到赖氨酸氨基酸残基上；进一步，治疗剂不是光敏剂。还提供了关于这些化合物的用途、方法以及其制造过程。
• [EN] ALKYNYL ARYL CARBOXAMIDES<br/>[FR] ALKYNYLARYL-CARBOXAMIDES
  申请人：APPLIED RESEARCH SYSTEMS

  公开号：WO2005012280A1

  公开（公告）日：2005-02-10

  The present invention is related to alkynyl aryl carboxamides of Formula (I’) and use thereof for the treatment and/or prevention of an inflammatory disorder, obesity and/or metabolic disorders mediated by insulin resistance or hyperglycemia, comprising diabetes type I and/or II, inadequate glucose tolerance. insulin resistance, hyperlipidemia, hypertriglyceridemia- hypercholesterolemia, polycystic ovary syndrome (PCOS). In particular, the present invention is related to the use of alkynyl aryl carboxamides of Formula (I’) to modulate, notably to inhibit the activity of PTPs. (I’) A is a C2-C15 alkynyl, C2-C6-alkynyl aryl, C2-C6-alkynyl heteroaryl. Cy is an aryl, heteroaryl, cycloalkyl or heterocycle group; n is either 0 or 1. Cy' is an aryl., which may optionally be fused by a 3-8 membered cycloalkyl. R1and R2 are independently from each other is selected from the group consisting of hydrogen or (CI-C6)alkyl. R4and R5 are each independently from each other selected from the group consisting of H, hydroxy. C1 -C6 alkyl, carboxy, C1-C6 alkoxy, C1 -C3 alkyl carboxy, C2-C3 alkenyl carboxy, C2-C3 alkynyl carboxy, amino or R4 and R5 may form an unsaturated or saturated heterocyclic ring, whereby at least one of R4 or R5 is not a hydrogen or C1-C6 alkyl.

  本发明涉及式(I')的炔基芳基羧酰胺及其用于治疗和/或预防由胰岛素抵抗或高血糖介导的炎症疾病、肥胖和/或代谢紊乱的使用，包括I型和/或II型糖尿病、葡萄糖耐量不足、胰岛素抵抗、高脂血症、高甘油三酯血症-高胆固醇血症、多囊卵巢综合征(PCOS)。特别是，本发明涉及使用式(I')的炔基芳基羧酰胺来调节，尤其是抑制PTPs的活性。(I') A是C2-C15炔基，C2-C6-炔基芳基，C2-C6-炔基杂芳基。Cy是芳基、杂芳基、环烷基或杂环族；n是0或1。Cy'是一个芳基，它可以选择性地通过一个3-8成员的环烷基融合。R1和R2独立地互选自由氢或(C1-C6)烷基组成的组。R4和R5各自独立地互选自H、羟基。C1-C6烷基、羧基、C1-C6烷氧基、C1-C3烷基羧基、C2-C3烯基羧基、C2-C3炔基羧基、氨基或R4和R5可以形成一个不饱和或饱和的杂环，其中至少R4或R5不是氢或C1-C6烷基。
• HETEROCYCLIC SULFONAMIDE DERIVATIVE AND MEDICINE COMPRISING SAME
  申请人：EA PHARMA CO., LTD.

  公开号：US20160332999A1

  公开（公告）日：2016-11-17

  The present invention provides a compound represented by the formula (I): wherein each symbol is as defined in the DESCRIPTION, or a pharmaceutically acceptable salt thereof. The compound has a superior TRPA1 antagonist activity, and can provide a medicament useful for the prophylaxis or treatment of diseases involving TRPA1 antagonist and TRPA1.

  本发明提供了一种由公式(I)表示的化合物： 其中，每个符号如说明书中所定义，或者其药用可接受的盐。该化合物具有优越的TRPA1拮抗剂活性，并且可以提供一种用于预防或治疗涉及TRPA1拮抗剂和TRPA1的疾病的药物。
• 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。