4′-Hydroxyvalerophenone - ≥98% , CAS No.2589-71-1

CAS: 2589-71-1 Cat. No.: H103147 分子式: C₁₁H₁₄O₂ 分子量: 178.23 Beilstein Registry Number: 8(3)480 EC番号: 219-978-7

GRADE & PURITY ≥98%

Synonyms

HMS1513O16 | 4-Valerylphenol | CIS-4-CHLORO-2-BUTENYLAMINEHYDROCHLORIDE | ChemDiv3_014404 | p-Hydroxyvalerophenone | 1-Pentanone, 1-(4-hydroxyphenyl)- | DTXSID6062541 | SCHEMBL420677 | AKOS001581070 | SY009664 | 4'-Hydroxyvalerophenone, 98% | EU-0033275 |

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

HMS1513O16 | 4-Valerylphenol | CIS-4-CHLORO-2-BUTENYLAMINEHYDROCHLORIDE | ChemDiv3_014404 | p-Hydroxyvalerophenone | 1-Pentanone, 1-(4-hydroxyphenyl)- | DTXSID6062541 | SCHEMBL420677 | AKOS001581070 | SY009664 | 4'-Hydroxyvalerophenone, 98% | EU-0033275 |

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

• パブケム・シド: 488185162
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488185162
• カノニカル・スマイル: CCCCC(=O)C1=CC=C(C=C1)O
• IUPAC Name: 1-(4-hydroxyphenyl)pentan-1-one
• InChIKey: ZKCJJGOOPOIZTE-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3
• 異性体SMILES: CCCCC(=O)C1=CC=C(C=C1)O
• WGKドイツ: 3
• 分子量: 178.23
• Beilstein: 8(3)480
• Reaxy-Rn: 1944229
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1944229&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Aryl alkyl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

関連ターゲット（人間）

HSD17B3 Tchem Estradiol 17-beta-dehydrogenase 3 (821 Activities)

Discover Target: HSD17B3

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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）

Plasmodium falciparum (966862 Activities)

Explore this target

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

FTL Ferritin light chain (43324 Activities)

Discover Target: FTL

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

• 沸点（°C）: 182-183°C
• 融点（°C）: 59.8-62.2°C
• 分子量: 178.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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