11E-408S - ≥97% , CAS No.79481-69-9

CAS: 79481-69-9 Cat. No.: E1061617 분자식: C₁₆H₁₄N₂O 분자량: 250.3 PubChem CID: 678578

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

순수함

≥97%

이름과 식별자

• 정식 스마일: CC1=C(C(=O)N(N1)C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 5-methyl-2,4-diphenyl-1H-pyrazol-3-one
• InChIKey: FXFVSEKKXOPNRA-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O/c1-12-15(13-8-4-2-5-9-13)16(19)18(17-12)14-10-6-3-7-11-14/h2-11,17H,1H3
• 이성체 SMILES: CC1=C(C(=O)N(N1)C2=CC=CC=C2)C3=CC=CC=C3
• PubChem CID: 678578
• 분자량: 250.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 250.290 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 250.111 Da
• Monoisotopic Mass: 250.111 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 376.000
• 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

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 79481-69-9, the molecular formula is C16H14N2O, and the molecular weight is 250.3 g/mol. InChIKey FXFVSEKKXOPNRA-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.