咪唑并[1,2-a]嘧啶， PE3994-1 咪唑并[1,2-a]嘧啶

CAS 274-95-3 MFCD06245377

化学结构图

274-95-3
SMILES: c1cnc2nccn2c1

化学属性

Mol. FormulaC6H5N3
Mol. Weight119.12
Melting Point127-129°C

别名和识别编码

Chemical Name咪唑并[1,2-a]嘧啶， PE3994-1
CAS Number274-95-3
Alfabeta NameIMIDAZOPYRIMIDINE A12[]-,
MDL NumberMFCD06245377
Synonym Imidazo[1,2-a]pyrimidine {LY} Imidazo[1,2-a]pyrimidine {} {LY} Imidazo[1,2-a]pyrimidine {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Imidazo[1,2-a]pyrimidine {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {
Reaxys-RN606559
PubChem Substance ID577018
Chemical Name Translation咪唑并[1,2-a]嘧啶
LabNetwork Molecule IDLN00009779
InChIInChI=1S/C6H5N3/c1-2-7-6-8-3-5-9(6)4-1/h1-5H
Canonical SMILESC12=NC=CN1C=CC=N2
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分类

  • {KO} Misc
  • {SNA} Building Blocks, Chemical Synthesis, Heterocyclic Building Blocks, N-Containing, Others
  • {SNA} Building Blocks, Chemical Synthesis, Heterocyclic Building Blocks, N-Containing, Other Heterocyclic Building Blocks
  • {uni_hamburg} no charge; nitrogen heterocycle; aromatic; large ring; fused rings; 5ring; 6ring; 9ring; 1fragment

相关文献及参考

  • Short: III/35B Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts and Coupling Constants for Fluorine-19 and Nitrogen-15 Author: Balasubramanian, M.; Gupta, R.R.; Jain, M.; Perumal, S. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35B Year: 1998 ISBN: 3-540-63275-1 ISBN: 978-3-540-63275-7 Internet Resource: DOI:10.1007/b55685 RefComment: VII, 242 pages. With CD-ROM. Hardcover Abstract: This volume provides a comprehensive and evaluated compilation of nuclear magnetic resonance data. Chemical shifts and coupling constants of boron-11 and phosphorus-31 (subvol. A), fluorine-19 and nitrogen-15 (subvol. B), hydrogen-1 (subvol. C), and carbon-13 (subvol. D) compounds are tabulated together with the gross- and structure formulas and the most readily available solvents. Due to the large amount of the data merely chemical shifts are presented in the printed versions, and all the data, chemical shifts and coupling constants are provided on CO-ROM's.
  • Short: III/35D3 Title: Nuclear Magnetic Resonance (NMR) Data: Chemical Shifts for Carbon-13, Part 3: Heterocycles Author: Gupta, R.R.; Jain, M.; Lechner, M.D.; Mikhova, B.M. Editor: Gupta, R.R.; Lechner, M.D. Source: Landolt-Börnstein, New Series Volume: III/35D3 Year: 2007 Keyword: C-13; NMR; carbon-13; chemical shifts; coupling constants; heterocycles; nuclear magnetic resonance ISBN: 978-3-540-29731-4 ISBN: 3-540-29731-6 Internet Resource: DOI: 10.1007/978-3-540-47067-0 RefComment: VIII, 342 p., 1 illus., Hardcover RefComment: Written for Science and engineers in the fields of physics, chemistry and physical chemistry who inted to use NMR to study the structure and the binding of molecules Abstract: Nuclear Magnetic Resonance (NMR) is based on the fact that certain nuclei exhibit a magnetic moment, orient by a magnetic field, and absorb characteristic frequencies in the radiofrequency part of the spectrum. NMR is now a leading technique and a
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安全信息

Warnings IRRITANT
Signal word Warning
Hazard statements
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
Precautionary statements
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P302+P350
  • P302+P352
  • P302+P352+P332+P313+P362+P364
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P332+P313
  • P337+P313
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
Hazard Codes Xi
GHS Symbol
WGK Germany3
Safety Statements
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
Risk Statements
  • R43 May cause sensitisation by skin contact 皮肤接触会产生过敏反应
Storage condition Store at room temperature {LY} Store at room temperature {} {LY} Store at room temperature {} {} {LY} Store at room temperature {} {} {} {LY} Store at room temperature {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Store at room temperature {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 3
Y
Lipinski's Rule of 5
Y
H-bond Acceptors
2
Rotatable Bonds
0
H-bond Donors
0
LogP
1

其他信息

  • MOL 文件:274-95-3.mol

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Others 其他杂环
  5. N-Containing - Others

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