3-(4-羟基苯基)苯甲腈 | 154848-44-9

• 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-(4-羟基苯基)苯甲腈
• 中文别名: 4-羟基联苯-3-甲腈
• 英文名称: 4'-hydroxybiphenyl-3-carbonitrile
• 英文别名: 4'-hydroxy-3-biphenylcarbonitrile；3-(4-Hydroxyphenyl)benzonitrile
• CAS: 154848-44-9
• 化学式: C₁₃H₉NO
• 分子量: 195.221
• InChiKey: DTNKYIRPORWHHR-UHFFFAOYSA-N

物化性质

• 熔点：
  164-168 °C (lit.)
• 沸点：
  373.4±25.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  44
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• WGK Germany：
  2
• 危险品标志：
  Xn,N
• 安全说明：
  S26
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 3077 9/PG 3
• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P305+P351+P338
• 危险性描述：
  H302,H312,H318,H332
• 储存条件：
  室温

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 4-(3-Cyanophenyl)phenol
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H302: Harmful if swallowed
H312: Harmful in contact with skin
H318: Causes serious eye damage
H332: Harmful if inhaled
P280: Wear protective gloves/protective clothing/eye protection/face protection
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

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Section 3. Composition/information on ingredients.
Ingredient name: 4-(3-Cyanophenyl)phenol
CAS number: 154848-44-9

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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.

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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.

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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.

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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.
Storage: Store in closed vessels.

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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.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C13H9NO
Molecular weight: 195.2

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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.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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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.

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

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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.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-(4-羟基苯基)苯甲腈 在 氨 、 氢气 、 镍 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 16.0h， 生成 sodium 3'-(aminomethyl)biphenyl-4-olate
  参考文献：
  名称：

  新型，有效和高度选择性的融合嘧啶-2-羧酰胺-4-酮基基质金属蛋白酶（MMP）-13锌结合抑制剂的设计，合成和生物学活性

  摘要：

  基质金属蛋白酶-13（MMP-13）是胶原酶家族的一员，据称在骨关节炎的病理学中起关键作用。最近，我们已经报道了一系列基于喹唑啉-2-羧酰胺的非锌结合性MMP-13选择性抑制剂的发现，如化合物1所示。然后，我们继续进行新型锌结合抑制剂的研究，以获得具有不同物理化学，药代动力学和生物活性特征的后续化合物。为了设计选择性的MMP-13抑制剂，我们采用了通过适当的接头将锌结合基团与独特的S1'结合物quinazoline-2-carboxamide系统连接的策略。在合成的化合物中，三唑酮抑制剂35表现出优异的效力（IC50  = 0.071 nM）和对其他MMP（MMP-1、2、3、7、8、9、10、12和14）和肿瘤坏死因子-α转化酶（TACE）的选择性（大于170倍） 。在本文中，描述了新型锌结合MMP-13抑制剂的设计，合成和生物学活性。

  DOI：

  10.1016/j.bmc.2016.09.009
• 作为产物：
  描述：

  3-cyano-4'-methoxybiphenyl 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 生成 3-(4-羟基苯基)苯甲腈
  参考文献：
  名称：

  Compounds

  摘要：

  一种具有以下结构式I的化合物，其中--X代表(CH₂)ₙO，(CH₂)ₙS或C₂烷基；n代表1或2；Ar¹代表茚基、四氢萘基、萘基或苯基，后两种基团可以被来自氯、氟、OR¹、O(CH₂)ₘCONR²⁰R²¹、C(O)R²、C₁-₆烷基（可选地被一个或多个氟原子取代）、吡啶基、噻唑基、苯基或C₇-₉烷基苯基的一个或多个取代基所取代；后两种基团可以被来自卤素、硝基、OR³、C₁-₆烷基（可选地被一个或多个氟原子取代）、C(O)R⁴、C(O)OR⁵、C(O)N(R⁶)R⁷、CN、CH₂OR¹⁴、CH₂NR¹⁵R¹⁶、N(R⁸)R⁹、N(R¹⁰)SO₂R¹¹、N(R¹²)C(O)R¹³、OC(O)R¹⁹和SO₂NR¹⁷R¹⁸所选取的一个或多个取代基所取代；m代表整数1到3；R¹、R²和R³独立地代表H、C₁-₁₀烷基（可选地被一个或多个氟原子取代）、C₇-₉烷基苯基或苯基，后一基团可选地被羟基取代；R⁴、R⁵、R⁶、R⁷、R⁸、R⁹、R¹⁰、R¹¹、R¹²、R¹³、R¹⁴、R¹⁵、R¹⁶、R¹⁷、R¹⁸、R¹⁹、R²⁰和R²¹独立地代表H、C₁-₆烷基（可选地被一个或多个氟原子取代）或苯基；其中任何存在的烷基基团可以被一个或多个氧原子中断；但是当X代表CH₂CH₂时，Ar¹不能代表苯基或被一个或多个取代基OR¹取代的苯基，其中R¹代表C₁-₁₀烷基；或其药学上可接受的衍生物，可用于治疗可逆性阻塞性气道疾病或皮肤、鼻子和眼睛的过敏症状。

  公开号：

  US05977105A1

文献信息

• Chemical Compounds
  申请人：Brown Alan Daniel

  公开号：US20120010182A1

  公开（公告）日：2012-01-12

  The invention relates to sulfonamide derivatives, to their use in medicine, to compositions containing them, to processes for their preparation and to intermediates used in such processes. More particularly the invention relates to new sulfonamide Nav1.7 inhibitors of formula (I): or pharmaceutically acceptable salts thereof, wherein Z 1 , R a , R b , R 1 , R 2 , R 3 , R 4 and R 5 are as defined in the description. Nav 1.7 inhibitors are potentially useful in the treatment of a wide range of disorders, particularly pain.

  该发明涉及磺胺衍生物，其在医学上的应用，含有它们的组合物，其制备方法以及用于这些方法的中间体。 更具体地，该发明涉及公式（I）的新磺胺基Nav1.7抑制剂： 或其药学上可接受的盐，其中Z 1 ，R a ，R b ，R 1 ，R 2 ，R 3 ，R 4 和R 5 如描述中所定义。 Nav 1.7抑制剂在治疗各种疾病，特别是疼痛方面具有潜在用途。
• Reverse hydroxamate inhibitors of matrix metalloproteinases
  申请人：Abbott Laboratories

  公开号：US06294573B1

  公开（公告）日：2001-09-25

  Compounds having the formula are matrix metalloproteinase inhibitors. Also disclosed are matrix metalloproteinase-inhibiting compositions and methods of inhibiting matrix metalloproteinase in a mammal.

  具有以下化学式的化合物是基质金属蛋白酶抑制剂。还公开了抑制基质金属蛋白酶的组合物和方法，用于在哺乳动物中抑制基质金属蛋白酶。
• [EN] COMPOUNDS AND METHODS FOR TREATING OXALATE-RELATED DISEASES<br/>[FR] COMPOSÉS ET MÉTHODES DE TRAITEMENT DE MALADIES LIÉES À L'OXALATE
  申请人：OXALURX INC

  公开号：WO2019165159A1

  公开（公告）日：2019-08-29

  Disclosed herein are compounds and compositions for modulating glycolate oxidase, useful for treating oxalate-related diseases, such as hyperoxaluria, where modulating glycolate oxidase is expected to be therapeutic to a patent in need thereof. Methods of modulating glycolate oxidase activity in a human or animal subject is also provided.

  本文披露了用于调节甘醇酸氧化酶的化合物和组合物，用于治疗与草酸盐相关的疾病，如高草酸尿症，其中调节甘醇酸氧化酶预计对需要治疗的患者具有疗效。还提供了在人类或动物主体中调节甘醇酸氧化酶活性的方法。
• 3-Hydroxypyrimidine-2,4-diones as Selective Active Site Inhibitors of HIV Reverse Transcriptase-Associated RNase H: Design, Synthesis, and Biochemical Evaluations
  作者：Jing Tang、Feng Liu、Eva Nagy、Lena Miller、Karen A. Kirby、Daniel J. Wilson、Bulan Wu、Stefan G. Sarafianos、Michael A. Parniak、Zhengqiang Wang

  DOI：10.1021/acs.jmedchem.5b01879

  日期：2016.3.24

  achieve selective RNase H inhibition. Biochemical studies showed the two subtypes with an N-1 methyl group (9 and 10) inhibited RNase H in low micromolar range without siginificantly inhibiting RT polymerase, whereas the N-1 unsubstituted subtype 11 inhibited RNase H in submicromolar range and RT polymerase in low micromolar range. Subtype 11 also exhibited substantially reduced inhibition in the HIV-1

  人类免疫缺陷病毒（HIV）逆转录酶（RT）相关的核糖核酸酶H（RNase H）仍然是未经验证的抗病毒靶标。特异性靶向HIV RNase H的主要挑战来自对RT聚合酶（pol）和整合酶（IN）链转移（ST）抑制作用的普遍缺乏选择性。我们在此报告了三种新颖的3-羟基嘧啶-2,4-二酮（HPD）亚型的合成和生化评估，这些亚型经过精心设计以实现选择性RNase H抑制。生化研究表明，具有N-1甲基的两个亚型（9和10）在低微摩尔范围内抑制RNase H，而未显着抑制RT聚合酶，而N-1未取代的亚型11在亚微摩尔范围内抑制RNase H，在低微摩尔范围内抑制RT聚合酶。亚型11在HIV-1 INST分析中也表现出明显降低的抑制作用，在细胞生存力分析中没有明显的细胞毒性，这表明它可能适合进一步的结构-活性关系（SAR），以鉴定具有抗病毒活性的RNase H抑制剂。
• Inhibitors of nedd8-activating enzyme
  申请人：IP Gesellschaft für Management mbH

  公开号：EP2764866A1

  公开（公告）日：2014-08-13

  The invention relates to an administration unit comprising crystalline form I of (1 S,2S,4R)-4-[(6-[(1R,2S)-5-chloro-2methoxy-2,3-dihydro-1H-inden-1-yl]amino}pyrimidin-4-yl)oxy]-2-hydroxycyclopentyl}methyl sulfamate (I-216) hydrochloride salt and to a packaging comprising the administration unit according to the invention.

  该发明涉及一种包含晶型I的(1S,2S,4R)-4-[(6-[(1R,2S)-5-氯-2甲氧基-2,3-二氢-1H-茚-1-基]氨基}嘧啶-4-基)氧基]-2-羟基环戊基}甲基磺酰胺(I-216)盐酸盐的管理单元，以及包括该管理单元的包装。