(3,5-二甲基-4-异恶唑基)甲醇 | 19788-36-4

• 物质功能分类: 医药中间体 - 杂环化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: (3,5-二甲基-4-异恶唑基)甲醇
• 中文别名: 4-羟甲基-3,5-二甲基异噁唑；3,5-二甲基-4-羟甲基异噁唑；(3,5-二甲基-4-异噁唑)甲醇
• 英文名称: 4-hydroxymethyl-3,5-dimethylisoxazole
• 英文别名: 3,5-dimethyl-4-hydroxy-methyl-isoxazole；(3,5-dimethylisoxazol-4-yl)methanol；3,5-dimethylisoxazolyl-4-carbinol；3,5-dimethylisoxazole-4-methanol；(3,5-dimethyl-isoxazol-4-yl)-methanol；(3,5-dimethyl-1,2-oxazol-4-yl)methanol；(3,5-Dimethyl-4-isoxazolyl)methanol
• CAS: 19788-36-4
• 化学式: C₆H₉NO₂
• 分子量: 127.143
• InChiKey: JISPGFYJPXGNBY-UHFFFAOYSA-N

物化性质

• 熔点：
  76 °C
• 沸点：
  96-97
• 密度：
  1.137±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.3
• 重原子数：
  9
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  46.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 危险类别：
  IRRITANT
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

SDS

Name:	(3 5-Dimethyl-4-isoxazolyl)methanol 97% Material Safety Data Sheet
Synonym:
CAS:	19788-36-4

Section 1 - Chemical Product MSDS Name:(3 5-Dimethyl-4-isoxazolyl)methanol 97% Material Safety Data Sheet
Synonym:

---

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
19788-36-4	(3,5-Dimethyl-4-isoxazolyl)methanol	97%	unlisted

Hazard Symbols: None Listed.
Risk Phrases: None Listed.

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

---

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.
Notes to Physician:
Treat symptomatically and supportively.

---

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.

---

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.

---

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.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 19788-36-4: 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.

---

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: distictive odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 96 - 97 deg C
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: C6H9NO2
Molecular Weight: 127

---

Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, bases, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

---

Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 19788-36-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(3,5-Dimethyl-4-isoxazolyl)methanol - Not listed by ACGIH, IARC, or NTP.

---

Section 12 - ECOLOGICAL INFORMATION

---

Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

---

Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

---

Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 19788-36-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 19788-36-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 19788-36-4 is not listed on the TSCA inventory.
It is for research and development use only.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (3,5-二甲基-4-异恶唑基)甲醇 在 三溴化磷 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 生成 4-(bromomethyl)-3,5-dimethylisoxazole
  参考文献：
  名称：

  基于异恶唑取代苯甲酰胺类衍生物及抗前列腺癌药物应用

  摘要：

  本发明公开了一类式(I)、式(II)结构的基于异恶唑取代苯甲酰胺类衍生物及抗前列腺癌药物应用，这类异恶唑取代苯甲酰胺类衍生物，可以有效抑制雄激素受体的活性，同时进一步的实验证实，这类化合物可以降解全长雄激素受体以及雄激素受体可变剪接体，是一类新型的雄激素拮抗剂，可以应用于雄激素依赖的抗前列癌药物治疗。

  公开号：

  CN113861186B
• 作为产物：
  描述：

  3,5-二甲基异噁唑-4-甲酸乙脂 在 sodium sulfate 作用下， 生成 (3,5-二甲基-4-异恶唑基)甲醇
  参考文献：
  名称：

  Di-heterocyclic compounds and their use as antiviral agents

  摘要：

  公式化合物：##STR1## 其中Het是噁唑或噁唑啉基团；X是O、S或SO，n是从3到9的整数，Y是脂肪桥；各种R基团代表氢或如本文所述的各种取代基，可用作抗病毒剂，特别是对抗小RNA病毒。用于公式I化合物的N-(氯烷基)酰胺中间体也作为抗病毒剂活性。还披露了超出上述公式范围的相关化合物。

  公开号：

  US04843087A1

文献信息

• Indol-3-yl-carbonyl-spiro-piperidine derivatives as Vla receptor antagonists
  申请人：Bissantz Caterina

  公开号：US20070027173A1

  公开（公告）日：2007-02-01

  The invention relates to indol-3-yl-carbonyl-spiro-piperidine derivatives which act as V1a receptor antagonists and which are represented by Formula I: wherein the spiro-piperidine head group A and the residues R 1 , R 2 and R 3 are as defined herein. The invention further relates to pharmaceutical compositions containing such compounds, methods for preparing the compounds and pharmaceutical compositions, and their use in the treatment of dysmenorrhea, hypertension, chronic heart failure, inappropriate secretion of vasopressin, liver cirrhosis, nephrotic syndrome, obsessive compulsive disorder, anxious and depressive disorders.

  本发明涉及作为V1a受体拮抗剂的吲哚-3-基-甲酰基-螺环-哌啶衍生物，其由公式I表示：其中，螺环-哌啶头基A以及残基R1、R2和R3如本文所述定义。本发明进一步涉及含有此类化合物的药物组合物，制备化合物和药物组合物的方法，以及它们在治疗痛经、高血压、慢性心力衰竭、血管升压素不适当分泌、肝硬化、肾病综合征、强迫症、焦虑和抑郁障碍中的用途。
• Novel piperazine derivatives
  申请人：——

  公开号：US20020143020A1

  公开（公告）日：2002-10-03

  The present invention is a chemical compound of formula (I) 1 or a pharmaceutically acceptable salts, solvates and esters thereof, wherein R 1 to R 4 , A 1 , A 2 m and n are as described in the specification.

  本发明是一种具有公式(I)的化学化合物 1 或其药物可接受的盐、溶剂化物和酯，其中R 1 至R 4 ，A 1 ，A 2 ，m和n如说明书中所述。
• [EN] COMPOUNDS AND METHODS<br/>[FR] COMPOSÉS ET MÉTHODES
  申请人：TEMPERO PHARMACEUTICALS INC

  公开号：WO2013019682A1

  公开（公告）日：2013-02-07

  The present invention relates to novel retinoid-related orphan receptor gamma (RORγ) modulators and their use in the treatment of diseases mediated by RORy.

  本发明涉及新型视黄醛酸相关孤儿受体γ（RORγ）调节剂及其在治疗由RORγ介导的疾病中的应用。
• [EN] 2,4-DIOXO-QUINAZOLINE-6-SULFONAMIDE DERIVATIVES AS INHIBITORS OF PARG<br/>[FR] DÉRIVÉS DE 2,4-DIOXO-QUINAZOLINE-6-SULFONAMIDE EN TANT QU'INHIBITEURS DE LA PARG
  申请人：CANCER REC TECH LTD

  公开号：WO2016092326A1

  公开（公告）日：2016-06-16

  The present invention relates to compounds of formula I that function as inhibitors of PARG (Poly ADP-ribose glycohydrolase) enzyme activity wherein R1a, R1b, R1c, R1d, R1e, W, X1, X2, X3, X4, X5, X6, X7, c are each as defined herein. The present invention also relates to processes for the preparation of these compounds, to pharmaceutical compositions comprising them, and to their use in the treatment of proliferative disorders, such as cancer, as well as other diseases or conditions in which PARG activity is implicated.

  本发明涉及作为PARG（Poly ADP-ribose glycohydrolase）酶活性抑制剂的I式化合物，其中R1a、R1b、R1c、R1d、R1e、W、X1、X2、X3、X4、X5、X6、X7、c如本文所定义。本发明还涉及制备这些化合物的方法，包括含有它们的药物组合物，以及它们在治疗增殖性疾病（如癌症）以及其他涉及PARG活性的疾病或症状中的用途。
• SUBSTITUTED 2- AMIDOQUINAZOL-4-ONES AS MATRIX METALLOPROTEINASE-13 INHIBITORS
  申请人：Takeda Pharmaceutical Company Limited

  公开号：US20150329556A1

  公开（公告）日：2015-11-19

  The present invention provides a novel amide derivative having a matrix metalloproteinase inhibitory activity, and useful as a pharmaceutical agent, which is a compound represented by the formula (I) wherein ring A is an optionally substituted, nitrogen containing heterocycle, ring B is an optionally substituted monocyclic homocycle or an optionally substituted monocyclic heterocycle, Z is N or NR 1 (R 1 is a hydrogen atom or an optionally substituted hydrocarbon group), is a single bond or a double bond, R 2 is a hydrogen atom or an optionally substituted hydrocarbon group, X is an optionally substituted spacer having 1 to 6 atoms, ring C is (1) an optionally substituted homocycle or (2) an optionally substituted heterocycle other than a ring represented by (II) (X′ is S, O, SO, or CH 2 ), and at least one of ring B and ring C has substituent(s), provided that N-(1S,2R)-1-(3,5-difluorobenzyl)-3-[(3-ethylbenzyl)amino]2 hydroxypropyl}5,6 dimethyl 4 oxo 1,4 dihydrothieno[2,3-d]pyrimidine-2-carboxamide is excluded, or a salt thereof.

  本发明提供了一种新型酰胺衍生物，具有基质金属蛋白酶抑制活性，并且作为药用剂是有用的，该化合物由以下式(I)表示，其中环A是一个可选择取代的含氮杂环，环B是一个可选择取代的单环同核环或可选择取代的单环杂环，Z是N或NR1（R1是氢原子或可选择取代的碳氢基团），是一个单键或双键，R2是氢原子或可选择取代的碳氢基团，X是一个具有1到6个原子的可选择取代的间隔物，环C是（1）一个可选择取代的同核环或（2）一个除了由（II）表示的环之外的可选择取代的杂环（X′是S、O、SO或CH2），并且环B和环C中至少有一个有取代基，但不包括N-(1S,2R)-1-(3,5-二氟苄基)-3-[(3-乙基苄基)氨基]2-羟基丙基}5,6-二甲基-4-氧代-1,4-二氢噻唑并[2,3-d]嘧啶-2-羧酰胺，或其盐。