Imazapyr - analytical standard, ≥99.5% , CAS No.81334-34-1

CAS: 81334-34-1 Cat. No.: I101273 分子式: C₁₃H₁₅N₃O₃ 分子量: 261.28 Beilstein Registry Number: 5442754 EC番号: 617-219-8

GRADE & PURITY Analytical standard, ≥99.5%

Synonyms

BBL010100 | Imazapyr, PESTANAL(R), analytical standard | SR-01000395021 | ()-Imazapyr | 2-(4,5-DIHYDRO-4-METHYL-4-(1-METHYLETHYL)-5-OXO-1H-IMIDAZOL- 2-YL)-3-PYRIDINECARBOXYLIC ACID | AC 243,997 | NCGC00160495-02 | (+/-)-Imazapyr | 2-[4-methyl-5-oxo-4-(pro

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

BBL010100 | Imazapyr, PESTANAL(R), analytical standard | SR-01000395021 | ()-Imazapyr | 2-(4,5-DIHYDRO-4-METHYL-4-(1-METHYLETHYL)-5-OXO-1H-IMIDAZOL- 2-YL)-3-PYRIDINECARBOXYLIC ACID | AC 243,997 | NCGC00160495-02 | (+/-)-Imazapyr | 2-[4-methyl-5-oxo-4-(pro

仕様と純度

analytical standard, ≥99.5%

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

純度

≥99.5%

名前と識別子

• パブケム・シド: 528770878
• カノニカル・スマイル: CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C
• IUPAC Name: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
• InChIKey: CLQMBPJKHLGMQK-UHFFFAOYSA-N
• INCHI: 1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
• 異性体SMILES: CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C
• WGKドイツ: 2
• RTECS: US5682500
• 分子量: 261.28
• Beilstein: 5442754
• Reaxy-Rn: 5442754
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5442754&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids Imidazolyl carboxylic acids and derivatives Imidazolinones Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Imidazolyl carboxylic acid derivative - Imidazolinone - Pyridine - 2-imidazoline - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Carboxylic acid amidine - Carboxylic acid - Monocarboxylic acid or derivatives - Amidine - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• External Descriptors: Imidazolinone herbicides

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（非人間）

ALS Acetolactate synthase (354 Activities)

Discover Target: ALS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 169-173°C
• 分子量: 261.279 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 261.111 Da
• Monoisotopic Mass: 261.111 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 433.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

参考文献

1. Shengzheng Guo, Zongqiu Li, Shichao Du, Chenyang Zhao, Mengwei Wang, Xin Su, Songgu Wu.  (2021)  Thermodynamic analysis and molecular dynamic simulation of solid-liquid phase equilibrium of imazapyr in twelve pure organic solvents.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2021.115631]

2. Weili Yu, Yan Tian, Mengyu Guo, Shuping Tong, Chengshuai Li, Bingjie Zhang, Yongqiang Ma.  (2026)  Efficient Photocatalytic Elimination of Imidazolinone Herbicides by Bismuth-Based Photocatalyst BiOIO3.  MOLECULES,  31  (8): (1361).  [PMID:42076038] [10.3390/molecules31081361]