6-Bromo-4-hydroxycoumarin - ≥98% , CAS No.4139-61-1

CAS: 4139-61-1 Cat. No.: B170240 分子式: C₉H₅BrO₃ 分子量: 241.04 EC番号: 672-569-9

GRADE & PURITY ≥98%

Synonyms

2H-1-Benzopyran-2-one, 6-bromo-4-hydroxy- | KNMCTCABMSGXGR-UHFFFAOYSA-N | Q27451062 | 4-hydroxy-6-bromocoumarin | SCHEMBL2761544 | 6-Bromo-4-Hydroxycoumarin | AKOS005203312 | B4699 | 0FO | F1967-2400 | 6-Bromo-4-hydroxy-2H-1-Benzopyran-2-one | CCG-244315

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

2H-1-Benzopyran-2-one, 6-bromo-4-hydroxy- | KNMCTCABMSGXGR-UHFFFAOYSA-N | Q27451062 | 4-hydroxy-6-bromocoumarin | SCHEMBL2761544 | 6-Bromo-4-Hydroxycoumarin | AKOS005203312 | B4699 | 0FO | F1967-2400 | 6-Bromo-4-hydroxy-2H-1-Benzopyran-2-one | CCG-244315

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

488201707

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488201707

カノニカル・スマイル

C1=CC2=C(C=C1Br)C(=CC(=O)O2)O

IUPAC Name

6-bromo-4-hydroxychromen-2-one

InChIKey

KNMCTCABMSGXGR-UHFFFAOYSA-N

INCHI

1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H

異性体SMILES

C1=CC2=C(C=C1Br)C(=CC(=O)O2)O

分子量

241.04

Reaxy-Rn

1284965

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1284965&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 分類 Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 分類: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzenoids Aryl bromides Vinylogous acids Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Aryl bromide - Aryl halide - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• 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）

PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)

Discover Target: PIM1

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）: 277°C
• 分子量: 241.040 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 239.942 Da
• Monoisotopic Mass: 239.942 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 262.000
• 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