3-(((叔丁氧基羰基)氨基)甲基)苯甲酸甲酯 | 180863-55-2

• 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: 3-(((叔丁氧基羰基)氨基)甲基)苯甲酸甲酯
• 英文名称: methyl 3-(((tert-butoxycarbonyl)amino)methyl)benzoate
• 英文别名: Methyl 3-(t-butyloxycarbonyl)aminomethyl benzoate；3-(tert-butoxycarbonylamino-methyl)-benzoic acid methyl ester；methyl 3-(N-tert-butoxycarbonylaminomethyl)benzoate；methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
• CAS: 180863-55-2
• 化学式: C₁₄H₁₉NO₄
• 分子量: 265.309
• InChiKey: YBEKNOSAAIRRRW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  19
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  64.6
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2924299090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Methyl 3-(N-BOC-aminomethyl)benzoate
Methyl 3-({[(tert-butoxy)carbonyl]amino}methyl)benzoate
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

---

Section 3. Composition/information on ingredients.
Ingredient name: Methyl 3-(N-BOC-aminomethyl)benzoate
CAS number: 180863-55-2

---

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
flushing of the eyes by separating the eyelids with fingers. 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 fighting measures
In the event of a fire 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 qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

---

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 specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C14H19NO4
Molecular weight: 265.3

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames 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

反应信息

• 作为反应物：
  描述：

  3-(((叔丁氧基羰基)氨基)甲基)苯甲酸甲酯 在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 生成 3-(N-Boc-氨甲基)苯甲酸
  参考文献：
  名称：

  使用 Cornforth 重排的肽大环的单原子环收缩

  摘要：

  后期阶段的、用于修饰化学结构的位点选择性化学的概念越来越受到关注和实用。在这里，我们使用 Cornforth 重排在大环骨架中执行单原子环收缩。这种化学可用于快速访问独特的化学空间，这将难以使用标准构建块方法实现。

  DOI：

  10.1002/anie.202214729
• 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 、 碳酸氢钠 、 一水合肼 作用下， 以 甲醇 、 四氯化碳 、 水 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 反应 21.17h， 生成 3-(((叔丁氧基羰基)氨基)甲基)苯甲酸甲酯
  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

• 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。
• Prodrugs of inhibitors of farnesyl-protein transferase
  申请人：Merck & Co., Inc.

  公开号：US05534537A1

  公开（公告）日：1996-07-09

  The present invention comprises peptidomimetic compounds which comprise a suitably substituted aminoalkylbenzamide moiety. The instant compounds inhibit the farnesyl protein transferase enzyme and the farnesylation of certain proteins. Furthermore, the instant farnesyl protein transferase inhibitors differ from those previously described as inhibitors of farnesyl-protein transferase in that they do not have a thiol moiety. The lack of the thiol offers unique advantages in terms of improved pharmacokinetic behavior in animals, prevention of thiol-dependent chemical reactions, such as rapid autoxidation and disulfide formation with endogenous thiols, and reduced systemic toxicity. Further contained in this invention are chemotherapeutic compositions containing these farnesyl transferase inhibitors and methods for their production.

  本发明涵盖了包含适当取代的氨基烷基苯甲酰基团的肽类似化合物。这些化合物抑制了法尼基蛋白转移酶酶和某些蛋白质的法尼醇化。此外，这些法尼基蛋白转移酶抑制剂与先前描述的抑制法尼基蛋白转移酶的抑制剂不同，因为它们没有硫醇基团。缺乏硫醇基团在改善动物的药代动力学行为、预防硫醇依赖性化学反应（如快速自氧化和与内源硫醇形成二硫键）以及减少全身毒性方面提供了独特的优势。本发明还包括含有这些法尼醇转移酶抑制剂的化疗组合物和其生产方法。
• NOVEL SULFONYL DERIVATIVES
  申请人：DAIICHI PHARMACEUTICAL CO., LTD.

  公开号：EP1104754A1

  公开（公告）日：2001-06-06

  Sulfonyl derivatives represented by the following general formula (I): Q1-Q2-T1-Q3-SO2-QA and drugs containing the same (wherein Q1 is an optionally substituted, saturated or unsaturated, five- or six-membered cyclic hydrocarbon group, a five- or six-membered heterocyclic group, or the like; Q2 is a single band, oxygen, sulfur, C1-C6 alkylene or the like; QA is optionally substituted arylalkenyl, heteroarylalkenyl or the like; and T1 is carbonyl or the like). These compounds have potent FXa-inhibitory effects and promptly exert satisfactory and persistent antithrombotic effects through oral administration, thus being useful as anticoagulant agents little accompanied with side effects.

  以下是通用公式（I）所代表的磺酰衍生物：Q1-Q2-T1-Q3-SO2-QA以及含有这些衍生物的药物（其中Q1是可选择地取代的饱和或不饱和的五元或六元环烃基团，五元或六元杂环基团等；Q2是单键，氧，硫，C1-C6烷基或类似物；QA是可选择地取代的芳基烯烃基团，杂环芳基烯烃基团或类似物；T1是羰基或类似物）。这些化合物具有强大的FXa抑制作用，并通过口服迅速产生令人满意且持久的抗血栓作用，因此可作为几乎不伴随副作用的抗凝血剂。
• [EN] HISTONE DEACETYLASE INHIBITORS<br/>[FR] INHIBITEURS DE L'HISTONE DÉSACÉTYLASE
  申请人：PORTSMOUTH TECHNOLOGIES LLC

  公开号：WO2011021209A1

  公开（公告）日：2011-02-24

  The disclosure provides compounds of formula I and methods for preparation thereof. The compounds act as inhibitor of histone deacetylase.

  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。
• 11beta-HSD1 Inhibitors
  申请人：Evotec OAI AG

  公开号：EP1655283A1

  公开（公告）日：2006-05-10

  The invention relates to compounds of formula (I) wherein A, Y, Z1, Z2, R1 to R3 and X1 to X4 have the meaning as cited in the description and the claims. For example A is 4'-fluorobiphen-4-yl; Y is -S(O)2NH-; R1, R2 are H; X1, X2, X4 are CH; X3 is C-F; Z1 is =O; and Z2-R3 is N(CH2CH3)2. Said compounds are useful as 11β-HSD1 inhibitors. The invention also relates to the preparation of such compounds as well as the production and use as medicament.

  该发明涉及具有如下式（I）的化合物，其中A、Y、Z1、Z2、R1至R3和X1至X4的含义如描述和权利要求中所述。例如，A为4'-氟联苯-4-基；Y为-S（O）2NH-；R1、R2为H；X1、X2、X4为CH；X3为C-F；Z1为=O；Z2-R3为N（CH2CH3）2。所述化合物可用作11β-HSD1抑制剂。该发明还涉及制备此类化合物以及作为药物的生产和使用。