2',4',6'-Trihydroxyacetophenone monohydrate - ≥98% , CAS No.249278-28-2

CAS: 249278-28-2 Cat. No.: T106671 분자식: C₈H₈O₄·H₂O 분자량: 186.16 EC 번호: 640-432-2 PubChem CID: 2775149

등급 & 순도 ≥98%

Synonyms

AKOS024355558 | 1-(2,4,6-trihydroxyphenyl)ethanone;hydrate | Z2768165441 | AMY17971 | 2',4',6'-Trihydroxyacetophenone monohydrate, 98% | MLS002695971 | 1-[2,4,6-tris(oxidanyl)phenyl]ethanone hydrate | Monoacetylphloroglucinol (hydrate) | 2',4',6'-TRIHYDRO

Storage

Room temperature

Shipped In

Normal

사양

동의어

AKOS024355558 | 1-(2,4,6-trihydroxyphenyl)ethanone;hydrate | Z2768165441 | AMY17971 | 2',4',6'-Trihydroxyacetophenone monohydrate, 98% | MLS002695971 | 1-[2,4,6-tris(oxidanyl)phenyl]ethanone hydrate | Monoacetylphloroglucinol (hydrate) | 2',4',6'-TRIHYDRO

사양 및 순도

≥98%

보관 조건

Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

Pubchem Sid

488193630

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193630

정식 스마일

CC(=O)C1=C(C=C(C=C1O)O)O.O

IUPAC Name

1-(2,4,6-trihydroxyphenyl)ethanone;hydrate

InChIKey

GDSIBPPJKSBCMF-UHFFFAOYSA-N

INCHI

1S/C8H8O4.H2O/c1-4(9)8-6(11)2-5(10)3-7(8)12;/h2-3,10-12H,1H3;1H2

이성체 SMILES

CC(=O)C1=C(C=C(C=C1O)O)O.O

대체 CAS

480-66-0

PubChem CID

2775149

분자량

186.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acylphloroglucinols and derivatives Acetophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acylphloroglucinol derivative - Acetophenone - Phloroglucinol derivative - Benzenetriol - Aryl alkyl ketone - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Polyol - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and 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

관련 대상(인간)

FEN1 Tchem Flap endonuclease 1 (12055 Activities)

Discover Target: FEN1

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

관련 대상(비인간)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water.
• 분자량: 186.160 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 186.053 Da
• Monoisotopic Mass: 186.053 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 168.000
• 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: 2

XLogP3