1,5-二甲基-1H-吡唑-3-甲醇 | 153912-60-8

• 物质功能分类: 有机原料 - 醇、酚、酚醇类化合物及衍生物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1,5-二甲基-1H-吡唑-3-甲醇
• 中文别名: (1,5-二甲基-1H-吡唑-3-基)甲醇；(1,5-二甲基-1H-吡唑)甲醇
• 英文名称: (1,5-dimethyl-1H-pyrazol-3-yl)methanol
• 英文别名: (1,5-dimethylpyrazol-3-yl)methanol
• CAS: 153912-60-8
• 化学式: C₆H₁₀N₂O
• mdl: MFCD03659702
• 分子量: 126.158
• InChiKey: XJBMHIHXRARJJS-UHFFFAOYSA-N

物化性质

• 熔点：
  50 °C
• 沸点：
  118°C 2mm
• 密度：
  1.13±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.2
• 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：
  38
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2933199090
• 安全说明：
  S26,S36/37/39
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Name:	(1 5-Dimethyl-1H-pyrazol-3-yl)methanol 97% Material Safety Data Sheet
Synonym:
CAS:	153912-60-8

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

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
153912-60-8	(1,5-Dimethyl-1H-pyrazol-3-yl)methanol	97	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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

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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. Wash mouth out with 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:
Treat symptomatically and supportively.

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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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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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.
Store under nitrogen.

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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# 153912-60-8: 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.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 118 deg C @2mmHg
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: C6H10N2O
Molecular Weight: 126.16

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

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 153912-60-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(1,5-Dimethyl-1H-pyrazol-3-yl)methanol - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 153912-60-8: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 153912-60-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 153912-60-8 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：

  1,5-二甲基-1H-吡唑-3-甲醇 在 氯化亚砜 、 sodium carbonate 作用下， 以 乙腈 为溶剂， 反应 5.0h， 生成 2-[bis(1,5-dimethyl-1H-pyrazol-3-ylmethyl)amino]ethan-1-ol
  参考文献：
  名称：

  Synthesis and enzyme inhibitory activities of some new pyrazole-based heterocyclic compounds

  摘要：

  Three tridentate N,N-bis(3,5-dimethylpyrazol-1-ylmethyl)-1-hydroxy-2-aminoethane (2), N,N-bis(3,5-dimethylpyrazol-1-ylmethyl)-cyclohexylamine (3) and 2-[bis(1,5-dimethyl-1H-pyrazol-3-ylmethyl)amino]ethan-1-ol (4) are synthesized and spectroscopically characterized together with 1-hydroxymethyl-3,5-dimethylpyrazole (1). These have been tested in inhibitory activities against various hyperactive enzymes like urease, beta-glucuronidase, phosphodiesterase, alpha-chymotrypsin, acetylcholinesterase and butyrylcholinesterase. Compounds 1, 2 and 3 were found to be selective inhibitors of urease. Compound 4 was found to be selective inhibitor of butyrylcholinesterase. The nature of the junction between pyrazoles cycles determined the activities of these tripods. While the tripods are inactive towards urease or glucuronidase, they turn to be selective towards butyrylcholinesterase.

  DOI：

  10.1007/s00044-011-9804-0
• 作为产物：
  描述：

  乙酰丙酮酸乙酯 在 lithium aluminium tetrahydride 、 caesium carbonate 、 一水合肼 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 生成 1,5-二甲基-1H-吡唑-3-甲醇
  参考文献：
  名称：

  一系列具有高亲和力和选择性的MCL-1抑制剂的结构指导设计

  摘要：

  髓样细胞白血病1（MCL-1）是一种BCL-2家族蛋白，与多种肿瘤类型的进展和生存有关。在本文中，我们报告了一系列MCL-1抑制剂，这些抑制剂源于高通量筛选（HTS）命中并通过结构指导设计的迭代循环进行。该系列的先进化合物对MCL-1表现出亚纳摩尔亲和力，并且与其他BCL-2家族蛋白以及多种激酶和GPCR相比具有出色的选择性。在依赖MCL-1的人类肿瘤细胞系中，化合物30b的施用迅速诱导胱天蛋白酶激活，并伴有细胞活力的丧失。因此，本文所述的小分子包含用于研究MCL-1生物学的有效工具。

  DOI：

  10.1021/jm501258m

文献信息

• [EN] 1H-PYRAZOLO[4,3-B]PYRIDINES AS PDE1 INHIBITORS<br/>[FR] 1H-PYRAZOLO [4,3-B] PYRIDINES EN TANT QU'INHIBITEURS DE PDE1
  申请人：H LUNDBECK AS

  公开号：WO2018007249A1

  公开（公告）日：2018-01-11

  The present invention provides 1H-pyrazolo[4,3-b]pyridin-7-amines of formula (I) as PDE1 inhibitors and their use as a medicament, in particular for the treatment of neurodegenerative disorders and psychiatric disorders.

  本发明提供了式(I)的1H-吡唑并[4,3-b]吡啶-7-胺作为PDE1抑制剂，并将其用作药物，特别用于治疗神经退行性疾病和精神疾病。
• 1H-PYRAZOLO[4,3-B]PYRIDINES AS PDE1 INHIBITORS
  申请人：H. Lundbeck A/S

  公开号：US20190194189A1

  公开（公告）日：2019-06-27

  The present invention provides 1H-pyrazolo[4,3-b]pyridines of formula (I) as PDE1 inhibitors and their use as a medicament, in particular for the treatment of neurodegenerative disorders and psychiatric disorders.

  本发明提供了式(I)的1H-吡唑并[4,3-b]吡啶类化合物作为PDE1抑制剂，并将其用作药物，特别用于治疗神经退行性疾病和精神疾病。
• 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。
• Substituted heterocyclic siprodecane compound active as an antagonist of neurokinin 1 receptor
  申请人：——

  公开号：US20020006932A1

  公开（公告）日：2002-01-17

  The invention relates to compounds of the formula 1 wherein R 1 is hydrogen, lower alkyl, lower alkenyl, phenyl or the following groups —(CH 2 ) m -non aromatic heterocyclyl, which is optionally substituted by lower alkyl, or is —(CH 2 ) m -heteroaryl, which is optionally substituted by one or two substituents selected from the group consisting of lower alkyl, lower alkoxy, halogen, CF 3 , benzyl or cyano, or is —(CH 2 ) m —C(O)—NRR′, —(CH 2 ) m —C(O)-lower alkyl, —(CH 2 ) m —C(O)—O-lower alkyl, —(CH 2 ) m —O-lower alkyl, —(CH 2 ) m —CH[C(O)—O-lower alkyl] 2 , —(CH 2 ) m CH(OH)—CH 2 —O-phenyl, —(CH 2 ) m —CH(CF 3 )OH, —(CH 2 ) m —OH, —(CH 2 ) m —CN, —(CH 2 ) m —NRR′, —(CH 2 ) m -cycloalkyl or —(CH 2 ) m —CHF 2 ; R 2 is hydrogen, lower alkyl, halogen or lower alkoxy; R 3 is lower alkyl, lower alkoxy, halogen or CF 3 ; R,R′ are the same or different and are hydrogen or lower alkyl; X is >N—, >C═ or >CH—; X 1 /X 2 are independently from each other hydrogen, hydroxy or lower alkoxy or may be together an oxo group; Y 1 /Y 2 are independently from each other hydrogen, lower alkyl, —CH 2 ) m -phenyl or may be together an oxo group; Z is a bond, —CH 2 — or —C(O)—; m is 0, 1,2, 3 or 4; n is 2 or 3; n′ 0, 1 or 2; and pharmaceutically acceptable acid addition salts thereof. The described compounds have a good affinity to the NK1 receptor.

  该发明涉及以下式的化合物： 其中 R 1 为氢、低烷基、低烯基、苯基或以下基团之一 —(CH 2 ) m -非芳杂环烷基，该基团可选择地被低烷基取代，或为 —(CH 2 ) m -杂芳基，该基团可选择地被从以下基团中选择的一个或两个取代基取代，所述基团包括低烷基、低烷氧基、卤素、CF 3 、苄基或氰基，或为 —(CH 2 ) m —C(O)—NRR′、—(CH 2 ) m —C(O)-低烷基、—(CH 2 ) m —C(O)—O-低烷基、—(CH 2 ) m —O-低烷基、—(CH 2 ) m —CH[C(O)—O-低烷基] 2 、—(CH 2 ) m CH(OH)—CH 2 —O-苯基、—(CH 2 ) m —CH(CF 3 )OH、—(CH 2 ) m —OH、—(CH 2 ) m —CN、—(CH 2 ) m —NRR′、—(CH 2 ) m -环烷基或—(CH 2 ) m —CHF 2 ； R 2 为氢、低烷基、卤素或低烷氧基； R 3 为低烷基、低烷氧基、卤素或CF 3 ； R、R′相同或不同，为氢或低烷基； X为>N—、>C═或>CH—； X 1 /X 2 独立地为氢、羟基或低烷氧基，或者可以一起是一个氧基团； Y 1 /Y 2 独立地为氢、低烷基、—CH 2 ) m -苯基，或者可以一起是一个氧基团； Z为键、—CH 2 —或—C(O)—； m为0、1、2、3或4； n为2或3； n′为0、1或2； 以及其药学上可接受的酸盐。所述化合物对NK1受体具有良好的亲和力。
• Pyranouidole Derivatives and the Use Thereof for the Treatment of Hepatitis C Virus Infection or Disease
  申请人：Condon M. Stephen

  公开号：US20070219212A1

  公开（公告）日：2007-09-20

  The invention is directed to novel pyranoindole derivatives and analogs as well as compositions containing the same and to the use thereof for the treatment, prevention or inhibition of viral infections and associated diseases caused by the Hepatitis C virus.

  这项发明涉及新型吡喃吲哚衍生物和类似物，以及含有这些物质的组合物，以及将其用于治疗、预防或抑制由丙型肝炎病毒引起的病毒感染和相关疾病的用途。