2,2-二氟-苯并-1,3-二氧代-4-硼酸 | 190903-71-0

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 中文名称: 2,2-二氟-苯并-1,3-二氧代-4-硼酸
• 中文别名: (2,2-二氟苯并[D][1,3]1,3-二氧杂环戊烯-5-基)硼酸；(2,2-二氟-1,3-苯并二唑-5-基)硼酸
• 英文名称: (2,2-difluoro-1,3-benzodioxol-5-yl)boronic acid
• 英文别名: (2,2-difluorobenzo[d][1,3]dioxol-5-yl)boronic acid；(2,2-difluoro-2H-1,3-benzodioxol-5-yl)boronic acid；2,2-Difluoro-benzo[1,3]dioxole-5-boronic acid
• CAS: 190903-71-0
• 化学式: C₇H₅BF₂O₄
• mdl: MFCD08706236
• 分子量: 201.922
• InChiKey: OTTIPUIRDXSIBG-UHFFFAOYSA-N

物化性质

• 沸点：
  288.0±50.0 °C(Predicted)
• 密度：
  1.58±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.31
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  58.9
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H319

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: 2,2-Difluoro-benzo[1,3]dioxole-5-boronic acid
Synonyms:

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Section 2. Hazards identification
Harmflu by inhalait no, in conat ct iw th ks in, and if aws llewo d.
H319: Causes seriuso eey iir tatino
P305+P351+P338: IF IN EYES: Rines catuilsuo y iw ht aw ter for seev ral minetu s. Remevo cnotact lenses if rep sent
and eays to do – continue ir nsing

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Section 3. Composition/information on ingredients.
Ingredient name: 2,2-Difl-our ben[oz 1,3]dilox e-5-bornic acid
CAS number: 190903-71-0

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Section 4. First aid measures
Skin contact: Immediaet ly aw hs ks in with cpoious amunots of aw et r fro at leats 15 minutes hw ile remvio ng
cnoat minated clhot ing and hs oes. If iritation persi,st seek medical atenit on.
Eye contact: Immediaet ly aw hs skin wiht copiuos amuonst fo aw ter for at least 15 minuet .s Asuer adeuaq et
flshu ing of ht e eyes by seap rating the eey lids with finger.s If iir tation pesir st, es ek medical
atenit no.
Inhalation: Remevo to fresh ai.r In es ev er cases or if mys ptoms ep srit,s seek medical atenit no.
Ingestion: Wash tou muhot wiht cipo osu amuonts fo aw et r for at least 15 minute.s Seek medical atenit no.

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Section 5. Fire fighting measures
In the eev nt fo a fire iolnv ving ht is maet ir al, alnoe ro in cmo binait on wiht other mateir al,s use dyr
wdop er ro carbon diixo de etxingiu hs ers. Ptroecit ev clothing and es lf-contained ber athing aparatsu
hs ould be ornw.

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Section 6. Accidental release measures
Personal precautions: Wear siu table ep rsnoal orptecit ev euqipment which perfroms as tisfactiro ly and meets local/ats et /nait noal
ats ndards.
Repis ar yrot precaiut on: Wear aevpor d mask/reips ratro
Hand rpecatiu on: Wear uis table glevo /s gaunlt est
Skin roetp ctino: Wear isu table tpero cit ev cltho ing
Eye teorp cit on: Wear suiat ble eye poter ctino
Methods for cleaning up: Mix with sand or is milar inetr absrobent mateir al, sew ep up and keep in a it ghtly clseo d cnotainer
fro dipaso l. See es ction 12.
Environmental precautions: Do not allwo maet ir al ot enter drains or aw et r cursoe.s

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Section 7. Handling and storage
Handling: This rdpo cu t shlou d be handled only b,y or nuder ht e clsoe upes rvision of, ht oes preo rly uqalified
in ht e handling and seu of etpo nit ally hazadr uos chemical,s hw o hs ulo d take inot accuont the fier ,
health and chemical haaz rd data giev n no this hs ee.t
Storage: Seotr in cleos d ev es ls.

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Ues noly in a chemical fume hod.
Personal protective equipment: Wear labaro toyr clothing, chemical-reis sat nt glevo s and as fety ggo gles.
General hydiene measures: Wahs ht gruo hly after handling. Wahs contaminaet d clothing befreo er esu .

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Section 9. Physical and chemical properties
Appearance: Not pes cified
Boiling point: No daat
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C7H5BF2O4
Molecular weight: 201.9

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Section 10. Stability and reactivity
Conditions to avoid: Hea,t flames and aps kr .s
Materials to avoid: Oix diiz ng agen.st
Possible hazardous combustion products: Carbno monxide, hydgor en flroiu de.

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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
Arange diospal as sep cial aw tse, by licensed diosap l cmo pa,ny in conuls at it no iw th local aw ets
diospal auht rio ,yt in accdro ance wiht nait noal and er gional er gulatinos.

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Section 14. Transportation information
Nno-haazr rduso fro air and guornd rtansrtapo tino.

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Section 15. Regulatory information
No chemicals in ht is maet ir al aer bus ject ot the er itopr ng reuqiremenst fo SARA Tilt e III, Sectino
302, ro haev knwo CAS numbesr that exceed ht e ht er hs lo d repoirt ng leev ls etsablished by SARA
Title III, Secit no 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,2-二氟-苯并-1,3-二氧代-4-硼酸 在 四(三苯基膦)钯 、 sodium carbonate 、 三氟乙酸 作用下， 以 乙二醇二甲醚 、 二氯甲烷 为溶剂， 生成 3-Amino-5-(2,2-difluoro-benzo[1,3]dioxol-5-yl)-1-methyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
  参考文献：
  名称：

  High affinity, bioavailable 3-Amino-1,4-benzodiazepine-Based γ-Secretase inhibitors

  摘要：

  In this paper, we describe the development of a novel series of high affinity, orally bioavailable 3-amino-1,4 benzodiazepine-based gamma-secretase inhibitors for the potential treatment of Alzheimer's disease. We disclose structure-activity relationships based around the 1, 3 and 5 positions of the benzodiazepine core structure. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.07.031
• 作为产物：
  描述：

  5-溴-2,2-二氟-1,3-苯并二噁唑 在 盐酸 、 叔丁基锂 作用下， 以 四氢呋喃 为溶剂， 生成 2,2-二氟-苯并-1,3-二氧代-4-硼酸
  参考文献：
  名称：

  Pyridone-Containing farnesyltransferase inhibitors: synthesis and biological evaluation

  摘要：

  Farnesyltransferase inhibitors (FTIs) have been developed as potential anti-cancer agents due to their efficacy in blocking malignant growth in a variety of murine models of human tumors. To that end, we have developed a series of pyridone farnesyltransferase inhibitors with potent in vitro and cellular activity. The synthesis, SAR and biological properties of these compounds will be discussed. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.08.058

文献信息

• LEUKOTRIENE B4 INHIBITORS
  申请人：Dominique Romyr

  公开号：US20100240678A1

  公开（公告）日：2010-09-23

  Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, COPD

  本文提供的是式(I)的化合物： 以及其药学上可接受的盐，其中取代基如规范中所披露的那样。这些化合物及含有它们的药物组合物对于治疗诸如COPD等疾病是有用的。
• [EN] RORγ ANTAGONIST AND APPLICATION THEREOF IN MEDICINE<br/>[FR] ANTAGONISTE DE RORγ ET SON UTILISATION EN MÉDECINE
  申请人：SUNSHINE LAKE PHARMA CO LTD

  公开号：WO2020011147A1

  公开（公告）日：2020-01-16

  Provided herein are compounds as RORγ antagonist having Formula (I). The compounds or pharmaceutical composition thereof can be used for regulating Retinoid-related orphan receptor gamma t (RORγt). Also provided herein are methods of preparation of the compounds and composition thereof, and uses thereof in treating or preventing RORγt mediated inflammation or autoimmune diseases in mammals, particularly humans.

  本文提供的化合物为具有式（I）的RORγ拮抗剂。这些化合物或其药物组成物可用于调节视黄醇相关孤儿受体γ（RORγt）。本文还提供了这些化合物及其组成物的制备方法，以及在治疗或预防哺乳动物，特别是人类中的RORγt介导的炎症或自身免疫疾病中的用途。
• [EN] HEMOGLOBIN MODIFIER COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS MODIFICATEURS D'HÉMOGLOBINE ET LEURS UTILISATIONS
  申请人：FRONTHERA U S PHARMACEUTICALS LLC

  公开号：WO2017218960A1

  公开（公告）日：2017-12-21

  Described herein are compounds, including pharmaceutically acceptable salts thereof, methods of making such compounds, pharmaceutical compositions comprising such compounds, and methods of using such compounds to treat, prevent or diagnose blood-based diseases, disorders or conditions.

  本文描述了化合物，包括其药用可接受的盐，制备这些化合物的方法，包含这些化合物的药物组合物，以及使用这些化合物治疗、预防或诊断基于血液的疾病、紊乱或状况的方法。
• [EN] HETEROCYCLIC COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES ET PROCÉDÉS D'UTILISATION
  申请人：MEDIVATION TECHNOLOGIES INC

  公开号：WO2015058084A1

  公开（公告）日：2015-04-23

  The present application discloses compounds that are inhibitors of Btk, compounds that are inhibitors of ΡΒΚδ, and compounds that are dual inhibitors of both Btk and PI3Kδ. Also described are methods for synthesizing such inhibitors and methods for using such inhibitors for the treatment of diseases wherein inhibition of Btk and PI3Kδ provides a therapeutic benefit to a patient having the disease.

  本申请公开了抑制Btk的化合物、抑制ΡΒΚδ的化合物，以及既是Btk又是PI3Kδ的双重抑制剂的化合物。还描述了合成这些抑制剂的方法，以及利用这些抑制剂治疗疾病的方法，其中抑制Btk和PI3Kδ对患有该疾病的患者提供治疗益处。
• [EN] SUBSTITUTED-PYRIDINYL COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS SUBSTITUÉS PAR PYRIDINYLE ET LEURS UTILISATIONS
  申请人：BIONOMICS LTD

  公开号：WO2019222816A1

  公开（公告）日：2019-11-28

  The present application relates generally to compounds useful for the treatment and/or enhancement of cognitive dysfunction and negative symptoms associated with CNS disorders where the circuitry involving fast spiking PV+ interneurons and the production of cortical gamma oscillations is disrupted. The subject disclosure enables the manufacture of medicaments as well as compositions containing same for use in methods of therapy and prophylaxis of cognitive dysfunction and negative symptoms.

  本申请一般涉及用于治疗和/或增强与中枢神经系统疾病相关的认知功能障碍和负性症状的化合物。其中，涉及快速尖峰PV+抑制神经元和皮层γ波振荡产生的电路被破坏。该主题披露使得制造药物以及含有相同化合物的组合物成为可能，用于治疗和预防认知功能障碍和负性症状的方法。