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(2E)-3-(2-氨基嘧啶-5-基)丙烯酸 | 335030-80-3

中文名称
(2E)-3-(2-氨基嘧啶-5-基)丙烯酸
中文别名
——
英文名称
(E)-3-(2-aminopyrimidin-5-yl)acrylic acid
英文别名
(2E)-3-(2-Aminopyrimidin-5-YL)acrylic acid;(E)-3-(2-aminopyrimidin-5-yl)prop-2-enoic acid
(2E)-3-(2-氨基嘧啶-5-基)丙烯酸化学式
CAS
335030-80-3
化学式
C7H7N3O2
mdl
——
分子量
165.151
InChiKey
ZSTSKJFUYGWSPO-OWOJBTEDSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    464.2±37.0 °C(Predicted)
  • 密度:
    1.451±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    -0.2
  • 重原子数:
    12
  • 可旋转键数:
    2
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.0
  • 拓扑面积:
    89.1
  • 氢给体数:
    2
  • 氢受体数:
    5

安全信息

  • 危险品标志:
    Xi
  • 安全说明:
    S26
  • 危险类别码:
    R36
  • WGK Germany:
    3
  • 海关编码:
    2933599090
  • 危险标志:
    GHS07
  • 危险性描述:
    H319
  • 危险性防范说明:
    P305 + P351 + P338

SDS

SDS:ffca8171562759c2aaf93c0efb97204f
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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : (2E)-3-(2-Aminopyrimidin-5-Yl)Acrylic Acid
: CBR00472
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.


SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Eye irritation (Category 2), H319
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi Irritant R36
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
Causes serious eye irritation.
Precautionary statement(s)
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 165,15 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
(2E)-3-(2-Aminopyrimidin-5-Yl)Acrylic Acid
Eye Irrit. 2; H319 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
(2E)-3-(2-Aminopyrimidin-5-Yl)Acrylic Acid
Xi, R36 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
No data available
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
impervious clothing, The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation rate No data available
i) Flammability (solid, gas) No data available
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure No data available
l) Vapour density No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition No data available
temperature
q) Decomposition No data available
temperature
r) Viscosity No data available
s) Explosive properties No data available
t) Oxidizing properties No data available
Other safety information
No data available

SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - No data available
In the event of fire: see section 5

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
No data available
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
Germ cell mutagenicity
No data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
No data available
Specific target organ toxicity - single exposure
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

SECTION 12: Ecological information
Toxicity
No data available
Persistence and degradability
No data available
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment


SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为反应物:
    描述:
    N-甲基-1-(1-甲基-1H-吲哚-2-基)-甲胺(2E)-3-(2-氨基嘧啶-5-基)丙烯酸1-羟基苯并三唑1-(3-二甲基氨基丙基)-3-乙基碳二亚胺三乙胺 作用下, 以 N,N-二甲基甲酰胺 为溶剂, 以89%的产率得到(E)-3-(2-aminopyrimidin-5-yl)-N-methyl-N-(1-methyl-1 H-indol-2-ylmethyl)acrylamide
    参考文献:
    名称:
    发现基于氨基吡啶的细菌烯酰-ACP还原酶(FabI)抑制剂。
    摘要:
    细菌烯酰-ACP还原酶(FabI)催化细菌脂肪酸生物合成的每个循环中的最后一步,是开发新型抗菌剂的有吸引力的目标。我们鉴定有效的选择性FabI抑制剂的努力始于对GlaxoSmithKline专有化合物的筛选,该鉴定了几种金黄色葡萄球菌FabI的小分子抑制剂。通过结合迭代化学化学和基于X射线晶体结构的设计,将这些引线之一开发为新型氨基吡啶衍生物9,一种来自金黄色葡萄球菌(IC(50)= 2.4 microM)和嗜血杆菌的低微摩尔FabI抑制剂。流感(IC(50)= 4.2 microM)。化合物9对包括金黄色葡萄球菌(MIC = 0.5 microg / mL)在内的几种生物具有良好的体外抗菌活性,并且在S. 大鼠金黄色腹股沟脓肿感染模型。通过FabI过表达子和大分子合成研究,已证实9的作用方式是通过抑制FabI来抑制脂肪酸生物合成。综上所述,这些结果支持FabI作为有效的抗菌靶标,并证明了
    DOI:
    10.1021/jm020050+
  • 作为产物:
    描述:
    benzyl (E)-3-(2-aminopyrimidin-5-yl)acrylatesodium hydroxide 作用下, 以 甲醇 为溶剂, 以90%的产率得到(2E)-3-(2-氨基嘧啶-5-基)丙烯酸
    参考文献:
    名称:
    发现基于氨基吡啶的细菌烯酰-ACP还原酶(FabI)抑制剂。
    摘要:
    细菌烯酰-ACP还原酶(FabI)催化细菌脂肪酸生物合成的每个循环中的最后一步,是开发新型抗菌剂的有吸引力的目标。我们鉴定有效的选择性FabI抑制剂的努力始于对GlaxoSmithKline专有化合物的筛选,该鉴定了几种金黄色葡萄球菌FabI的小分子抑制剂。通过结合迭代化学化学和基于X射线晶体结构的设计,将这些引线之一开发为新型氨基吡啶衍生物9,一种来自金黄色葡萄球菌(IC(50)= 2.4 microM)和嗜血杆菌的低微摩尔FabI抑制剂。流感(IC(50)= 4.2 microM)。化合物9对包括金黄色葡萄球菌(MIC = 0.5 microg / mL)在内的几种生物具有良好的体外抗菌活性,并且在S. 大鼠金黄色腹股沟脓肿感染模型。通过FabI过表达子和大分子合成研究,已证实9的作用方式是通过抑制FabI来抑制脂肪酸生物合成。综上所述,这些结果支持FabI作为有效的抗菌靶标,并证明了
    DOI:
    10.1021/jm020050+
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文献信息

  • Design, synthesis and X-ray crystallographic study of NAmPRTase inhibitors as anti-cancer agents
    作者:Hyun You、Hyung-Seop Youn、Isak Im、Man-Ho Bae、Sang-Kook Lee、Hyojin Ko、Soo Hyun Eom、Yong-Chul Kim
    DOI:10.1016/j.ejmech.2011.01.034
    日期:2011.4
    against the proliferation of cancer cells and human NAmPRTase. Among them, compound 7 showed similar anti-cancer and enzyme inhibitory activities to compound 1. Further investigation of compound 7 with X-ray analysis revealed a co-crystal structure in complex with human NAmPRTase, suggesting that Asp219 in the active site of the enzyme could contribute to an additional interaction with the pyrrole nitrogen
    NAmPRTase(PBEF / Visfatin)在NAD +生物合成的挽救途径中起着关键作用。NAmPRTase一直是通过降低血浆NAD +水平诱导肿瘤细胞凋亡的抗癌剂的有吸引力的靶标。在本报告中,合成了一系列已知的NAmPRTase抑制剂FK866(1)的结构类似物,并测试了其对癌细胞和人NAmPRTase增殖的抑制活性。其中,化合物7显示出与化合物1类似的抗癌和酶抑制活性。化合物7的进一步研究X射线分析显示与人NAmPRTase复合的共晶体结构,这表明该酶活性位点中的Asp219可能有助于与化合物7的吡咯氮进行额外的相互作用。
  • [EN] FAB I INHIBITORS<br/>[FR] INHIBITEURS DE FAB I
    申请人:SMITHKLINE BEECHAM CORP
    公开号:WO2001027103A1
    公开(公告)日:2001-04-19
    Compounds of formula (I) are disclosed which are Fab I inhibitors and are useful in the treatment of bacterial infections. In said formula, (A) is (a), (b), (c), (d), (e), (f), (g), (h), (i), (j), (k), (l), (m), (n), (o) or (p); (I) wherein R1 is H or C¿1-4?alkyl; R?2¿ is H, C¿1-4?alkyl or C3-6cycloalkyl; R?3¿ is (q), (r), (s), (t), (u), (v) or (w); R4 is H or C¿1-4?alkyl; (x) indicates that one of the two designated bonds is a double bond and the other is a single bond; R?5¿ is CH¿2? when the bond to which it is attached is a double bond; or R?5¿ is H or C¿1-4?alkyl when the bond to which it is attached is a single bond; R?6¿ is H or C¿1-4?alkyl; R?7¿ is H, C¿1-6?alkyl or -C0-6alkyl-Ar; Y is H, C1-4alkyl, N(R')2, NHC(O)R', NHCH2C(O)R' or NHC(O)CH=CHR'; each X independently is H, C1-4alkyl, CH2OH, OR', SR', CN, N(R')2, CH2N(R')2, NO2, CF3, CO2R', CON(R')2, COR', NR'C(O)R', F, Cl, Br, I or -S(O)rCF3; W is S or O, Q is H or C1-4alkyl; M is CH2 or O; L is CH2 or C(O); E is O or NR'; each R' independently is H, C1-6alkyl or -C0-6alkyl-Ar; and r is 0, 1 or 2; or a pharmaceutically acceptable salt thereof.
    公开了式(I)的化合物,它们是Fab I抑制剂,可用于治疗细菌感染。在所述式中,(A)是(a),(b),(c),(d),(e),(f),(g),(h),(i),(j),(k),(l),(m),(n),(o)或(p);(I),其中R1为H或C1-4烷基; R?2¿为H,C1-4烷基或C3-6环烷基; R?3¿为(q),(r),(s),(t),(u),(v)或(w); R4为H或C1-4烷基;(x)表示两个指定键中的一个是双键,另一个是单键;当其所连接的键是双键时,R?5¿为CH2;当其所连接的键是单键时,R?5¿为H或C1-4烷基; R?6¿为H或C1-4烷基; R?7¿为H,C1-6烷基或-C0-6烷基-Ar; Y为H,C1-4烷基,N(R')2,NHC(O)R',NHCH2C(O)R'或NHC(O)CH = CHR';每个X独立地为H,C1-4烷基,CH2OH,OR',SR',CN,N(R')2,CH2N(R')2,NO2,CF3,CO2R',CON(R')2,COR',NR'C(O)R',F,Cl,Br,I或-S(O)rCF3; W为S或O,Q为H或C1-4烷基; M为CH2或O; L为CH2或C(O); E为O或NR';每个R'独立地为H,C1-6烷基或-C0-6烷基-Ar; r为0、1或2;或其药学上可接受的盐。
  • FAB I inhibitors
    申请人:Miller H. William
    公开号:US20050250810A1
    公开(公告)日:2005-11-10
    Compounds of the formula (I) are disclosed which are Fab I inhibitors and are useful in the treatment of bacterial infections.
    公式(I)的化合物被揭示为Fab I抑制剂,可用于治疗细菌感染。
  • Fab I inhibitors
    申请人:Burgess J. Walter
    公开号:US20060116394A1
    公开(公告)日:2006-06-01
    Compounds are disclosed which are Fab I inhibitors and are useful in the treatment bacterial infections.
    本发明揭示了一种Fab I抑制剂,可用于治疗细菌感染。
  • Compositions comprising multiple bioactive agents, and methods of using the same
    申请人:Berman M. Judd
    公开号:US20060142265A1
    公开(公告)日:2006-06-29
    In part, the present invention is directed to compositions comprising a FabI inhibitor and at least one other bioactive agent. In another part, the present invention is directed to antibacterial compositions comprising a compound of formulas I-III and at least one other antibacterial agent.
    本发明的一部分涉及含有FabI抑制剂和至少一种其他生物活性剂的组合物。另一部分,本发明涉及含有I-III式化合物和至少一种其他抗菌剂的抗菌组合物。
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