4-氨基-2-(甲基硫代)嘧啶-5-腈 | 770-30-9

• 物质功能分类: 医药中间体 - 杂环化合物 - 嘧啶类化合物
• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 中文名称: 4-氨基-2-(甲基硫代)嘧啶-5-腈
• 中文别名: 2-甲硫基-4-氨基嘧啶-5-甲醛
• 英文名称: 4-amino-5-cyano-2-methylthiopyrimidine
• 英文别名: 4-amino-2-(methylthio)pyrimidine-5-carbonitrile；4-amino-2-methylsulfanylpyrimidine-5-carbonitrile
• CAS: 770-30-9
• 化学式: C₆H₆N₄S
• mdl: MFCD00023237
• 分子量: 166.206
• InChiKey: VYDHBDPZNLVELI-UHFFFAOYSA-N

物化性质

• 熔点：
  240-242 °C
• 沸点：
  400.0±27.0 °C(Predicted)
• 密度：
  1.39±0.1 g/cm3(Predicted)
• 稳定性/保质期：
  常温常压下稳定，避免与氧化物接触。

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn,Xi
• 安全说明：
  S22,S26,S36/37/39
• 危险类别码：
  R20/21/22,R36/37/38
• 海关编码：
  2933599090
• 危险品运输编号：
  3276
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P271,P280,P302+P352,P304+P340,P305+P351+P338,P312,P330,P362,P403+P233,P501
• 危险性描述：
  H331,H302,H312,H315,H319,H335

SDS

Name:	4-Amino-2-(methylthio)pyrimidine-5-carbonitrile Material Safety Data Sheet
Synonym:	None Known
CAS:	770-30-9

Section 1 - Chemical Product MSDS Name:4-Amino-2-(methylthio)pyrimidine-5-carbonitrile Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
770-30-9	4-Amino-2-(methylthio)pyrimidine-5-car	97	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
The toxicological properties of this substance have not been fully investigated. Metabolism may release cyanide, which may result in headache, dizziness, weakness, collapse, unconsciousness and possible death.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. May be metabolized to cyanide which in turns act by inhibiting cytochrome oxidase impairing cellular respiration.
Chronic:
Exposure to small amounts of cyanide compounds over long periods of time is reported to cause loss of appetite, headache, weakness, nausea, dizziness, and symptoms of irritation of the upper respiratory tract and eyes.

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Section 4 - FIRST AID MEASURES
Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid.
Skin:
In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse.
Ingestion:
If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid.
Inhalation:
Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Get medical aid. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Wash thoroughly after handling. Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use only in a chemical fume hood.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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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# 770-30-9: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Powder
Color: slightly yellow - cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 240 - 243 deg C
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: C6H6N4S
Molecular Weight: 166.1288

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not currently available.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong reducing agents, strong bases, strong acids.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 770-30-9 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Amino-2-(methylthio)pyrimidine-5-carbonitrile - 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
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
IMO
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing Group: III
RID/ADR
Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2811
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 770-30-9: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 770-30-9 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 770-30-9 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：

  4-氨基-2-(甲基硫代)嘧啶-5-腈 在 二异丁基氢化铝 、 盐酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 为溶剂， 反应 2.5h， 以53.1%的产率得到4-氨基-2-甲巯基嘧啶-5-甲醛
  参考文献：
  名称：

  [EN] COMPOUNDS AND COMPOSITIONS AS PROTEIN KINASE INHIBITORS
  [FR] COMPOSES ET COMPOSITIONS CONVENANT COMME INHIBITEURS DE PROTEINE-KINASES

  摘要：

  公开号：

  WO2005034869A3
• 作为产物：
  描述：

  S-甲基异硫脲硫酸盐 、 乙氧基亚甲基丙二腈 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 4-氨基-2-(甲基硫代)嘧啶-5-腈
  参考文献：
  名称：

  吡唑并[3,4-d]嘧啶和嘧啶并[4,5-d]嘧啶-4-酮衍生物的简便合成

  摘要：

  摘要 吡唑并嘧啶和嘧啶并嘧啶衍生物已显示出广泛的生物活性，例如作为 A1 腺苷受体、激酶插入域受体 (KDR)、劳斯肉瘤癌基因 (Src)、表皮生长因子受体 (EGFR)、抗增殖剂、二氢叶酸还原酶 (DHFR)。 )、抗微生物、抗真菌和脂质过氧化。由于这种广泛的活性，我们合成了吡唑并[3,4-d]嘧啶和嘧啶并[4,5-d]嘧啶-4-one衍生物。

  DOI：

  10.1080/00397910600773726

文献信息

• Bicyclic pyrimidines and bicyclic 3,4-dihydropyrimidines as inhibitors of cellular proliferation
  申请人：——

  公开号：US20040044012A1

  公开（公告）日：2004-03-04

  This invention provides bicyclic heterocycles that are useful for treating cell proliferative disorders, such as cancer and restenosis, as well as angiogenesis and atherosclerosis. We have now discovered a group of bicyclic compounds that are potent inhibitors of cyclin-dependent kinases (cdks), growth factor-mediated kinases, and non-receptor kinases. The compounds are readily synthesized and can be administered by a variety of routes, including orally, and have sufficient bioavailability for clinical use. This invention provides compounds of Formula I: 1 where Z is N or CH; G is N or CH; W is NH, S, SO, or SO 2 , R 1 includes phenyl and substituted phenyl, R 2 includes alkyl and cycloalkyl, R 3 includes alkyl and hydrogen, R 8 and R 9 include hydrogen and alkyl, and the pharmaceutically acceptable salts thereof. This invention also provides pharmaceutical formulations comprising a compound of Formula I together with a pharmaceutically acceptable carrier, diluent, or excipient therefor.

  本发明提供了一种双环杂环化合物，用于治疗细胞增殖紊乱，如癌症和再狭窄，以及血管生成和动脉粥样硬化。我们已经发现了一组双环化合物，它们是周期蛋白依赖性激酶（cdks）、生长因子介导的激酶和非受体激酶的强效抑制剂。这些化合物易于合成，可以通过包括口服在内的多种途径给药，并且具有足够的生物利用度，适用于临床使用。本发明提供的化合物如公式I所示： 1 其中 Z是N或CH； G是N或CH； W是NH、S、SO或SO2； R1包括苯基和取代苯基， R2包括烷基和环烷基， R3包括烷基和氢， R8和R9包括氢和烷基，以及药用可接受的盐。 本发明还提供了包含公式I化合物的药物制剂，以及药用可接受的载体、稀释剂或辅料。
• [EN] INHIBITORS OF HISTONE DEACETYLASE<br/>[FR] INHIBITEURS D'HISTONE DÉSACÉTYLASE
  申请人：METHYLGENE INC

  公开号：WO2005092899A1

  公开（公告）日：2005-10-06

  The invention relates to a series of compounds useful for inhibiting histone deacetylase (HDAC) enzymatic activity. The invention also provides a method for inhibiting histone descetylase in a cell using said compounds as well as a method for treating cell proliferative diseases and conditions using said HDAC inhibitors. Further, the invention provides pharmaceutical compositions comprising the HDAC inhibiting compounds and a pharmaceutically acceptable carrier.

  这项发明涉及一系列对抑制组蛋白去乙酰化酶（HDAC）酶活性有用的化合物。该发明还提供了一种利用这些化合物抑制细胞中组蛋白去乙酰化酶的方法，以及一种利用这些HDAC抑制剂治疗细胞增殖性疾病和病况的方法。此外，该发明提供了包含这些HDAC抑制化合物和药用可接受载体的药物组合物。
• DIVALENT NUCLEOBASE COMPOUNDS AND USES THEREFOR
  申请人：Carnegie Mellon University

  公开号：US20160083434A1

  公开（公告）日：2016-03-24

  Described herein are novel divalent nucleobases that each bind two nucleic acid strands, matched or mismatched when incorporated into a nucleic acid or nucleic acid analog backbone (a genetic recognition reagent, or genetic recognition reagent). In one embodiment, the genetic recognition reagent is a peptide nucleic acid (PNA) or gamma PNA (?PNA) oligomer. Uses of the divalent nucleobases and monomers and genetic recognition reagents containing the divalent nucleobases also are provided.

  本文描述了一种新颖的二价核碱基，每个核碱基可以结合两条核酸链，无论是匹配还是不匹配，当它们被合并到核酸或核酸类似物的骨架中（一种遗传识别试剂，或遗传识别试剂）。在一个实施例中，遗传识别试剂是肽核酸（PNA）或γ PNA（？PNA）寡聚体。还提供了含有二价核碱基的单体和遗传识别试剂的用途。
• [EN] NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITORS<br/>[FR] INHIBITEURS NON NUCLÉOSIDIQUES DE LA TRANSCRIPTASE INVERSE
  申请人：SALK INSTITUITE FOR BIOLOG STU

  公开号：WO2009061856A1

  公开（公告）日：2009-05-14

  Disclosed herein are antiviral agents, in particular non-nucleoside reverse transcriptase inhibitors (NNRTIs) of the formula. Also disclosed are methods of making the NNRTIs, as well as compositions that include such NNRTIs and methods of their use for treating viral infections, in particular retroviral infections, such as HIV infection.

  本文披露了抗病毒药物，特别是式中的非核苷类逆转录酶抑制剂（NNRTIs）。还披露了制备NNRTIs的方法，以及包含这些NNRTIs的组合物和它们用于治疗病毒感染的方法，特别是逆转录病毒感染，如HIV感染。
• Synthesis and Spectral Characteristics of Novel Fluorescent Dyes Based on Pyrimido[4,5-<i>d</i>] [1,2,4]triazolo[4,3-<i>a</i>]pyrimidine
  作者：Manijeh Mohadeszadeh、Mohammad Rahimizadeh、Hossein Eshghi、Ali Shiri、Mostafa Gholizadeh、Alireza Shams

  DOI：10.1002/hlca.201400205

  日期：2015.4

  Different derivatives of a novel heterocyclic system, i.e., pyrimido[4,5‐d] [1,2,4]triazolo[4,3‐a]pyrimidine, are synthesized in moderate‐to‐good yields. These compounds exhibit excellent photochromism upon photoirradiation. The photophysical characterizations of these new compounds were evaluated by UV/VIS absorption and fluorescence emission studies. The emission spectra in various solvents are also

  新型杂环系统的不同衍生物，即嘧啶[4,5- d ] [1,2,4]三唑并[4,3- a ]嘧啶，以中等至良好的产率合成。这些化合物在光辐照下表现出优异的光致变色性。通过UV / VIS吸收和荧光发射研究评估了这些新化合物的光物理特征。还介绍和讨论了各种溶剂中的发射光谱。这些变化是由于嘧啶-三唑并嘧啶与H 2 O发生分子内氢键作用，以及光诱导的电子和一般溶剂效应。这些化合物显示出高的荧光量子产率，并被报道为新的荧光团。