Diantipyryl methane - ≥98% , CAS No.1251-85-0

CAS: 1251-85-0 Cat. No.: D105754 分子式: C₂₃H₂₄N₄O₂·H₂O 分子量: 406.48 Beilstein Registry Number: 26489 EC番号: 215-009-7

GRADE & PURITY ≥98%

Synonyms

MLS000554200 | tert-butyl 5-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate | 1-(tert-butoxycarbonyl)-3-iodoazetidine | 3H-Pyrazol-3-one, 4,4'-methylenebis(1,2-dihydro-1,5-dimethyl-2-phenyl- | 4,4'-Methylenebis(1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol

Storage

Room temperature

Shipped In

Normal

概要

A substituted pyrazole compound for proteomics research.

Specifications

同義語

MLS000554200 | tert-butyl 5-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate | 1-(tert-butoxycarbonyl)-3-iodoazetidine | 3H-Pyrazol-3-one, 4,4'-methylenebis(1,2-dihydro-1,5-dimethyl-2-phenyl- | 4,4'-Methylenebis(1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

• パブケム・シド: 488186979
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488186979
• カノニカル・スマイル: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CC3=C(N(N(C3=O)C4=CC=CC=C4)C)C
• IUPAC Name: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• InChIKey: QATHNKNPUVVKHK-UHFFFAOYSA-N
• INCHI: 1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3
• 異性体SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CC3=C(N(N(C3=O)C4=CC=CC=C4)C)C
• WGKドイツ: 3
• 分子量: 406.48
• Beilstein: 26489
• Reaxy-Rn: 59702
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=59702&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Pyrazolones Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Lactams Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• External Descriptors: Not available

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（人間）

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

関連ターゲット（非人間）

ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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

Saccharomyces cerevisiae (19171 Activities)

Explore this target

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

Candida albicans (78123 Activities)

Explore this target

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

• 溶解度: Solubility in dilute HCl almost transparency
• 融点（°C）: 179°C
• 分子量: 388.500 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 388.19 Da
• Monoisotopic Mass: 388.19 Da
• Topological Polar Surface Area: 47.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 682.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• 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. Kangquan Qiao, Ying Zeng.  (2023)  Synergistic inhibition effect of Diantipyrylmethane and Potassium thiocyanate on mild steel corrosion in 1 M HCl solution.  International Journal of Electrochemical Science,      [PMID:] [10.20964/2019.08.57]