5-Hidroxi-2-adamantanona - ≥98% , CAS No.20098-14-0

CAS: 20098-14-0 Cat. No.: H121787 Fórmula: C₁₀H₁₄O₂ Peso molecular: 166.22 Número CE: 892-625-8

GRADE & PURITY ≥98%

Synonyms

Kemantane;5-Hydroxy-2-adamantanone | Oprea1_254797 | Idramantone [INN] | Pharmakon1600-01506164 | AE-641/20320060 | FT-0659076 | Adamantan-4-on-1-ol | CCG-213971 | 4-Bromo-10-oxido-1-phenazinyl methyl ether | 4-oxo-1-adamantanol | 5-Hydroxy-2-adamantone |

Storage

Room temperature

Shipped In

Normal

Visão geral

a síntese biocatalítica da 5-hidroxi-2-adamantanona a partir da 2-adamantanona foi investigada.
a 5-hidroxi-2-adamantanona pode ser utilizada nos seguintes estudos: - Como um composto modelo para investigar a aplicação de reagentes de deslocamento de RMN de lantanídeos para a análise de derivados dissubstituídos de adamantano. - Como material de partida para a síntese de E-2-amino-5-hidroxiadamantano. - Como material de partida para a síntese de 4-(trifenilsililoxi)adamantano-1-ol.

Specifications

Sinónimos

Kemantane;5-Hydroxy-2-adamantanone | Oprea1_254797 | Idramantone [INN] | Pharmakon1600-01506164 | AE-641/20320060 | FT-0659076 | Adamantan-4-on-1-ol | CCG-213971 | 4-Bromo-10-oxido-1-phenazinyl methyl ether | 4-oxo-1-adamantanol | 5-Hydroxy-2-adamantone |

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504753911

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753911

Sorrisos canónicos

C1C2CC3CC(C2)(CC1C3=O)O

IUPAC Name

5-hydroxyadamantan-2-one

InChIKey

TZBDEVBNMSLVKT-UHFFFAOYSA-N

INCHI

1S/C10H14O2/c11-9-7-1-6-2-8(9)5-10(12,3-6)4-7/h6-8,12H,1-5H2

SMILES isoméricas

C1C2CC3CC(C2)(CC1C3=O)O

WGK Alemanha

3

Peso molecular

166.22

Reaxy-Rn

1101827

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1101827&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Adamantanones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones
• Direct Parent: Adamantanones
• Alternative Parents: Tertiary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Adamantanone - Tertiary alcohol - Cyclic alcohol - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as adamantanones. These are organic compounds containing a ketone group is attached to the adamantane (tricyclo[3.3.1.1]decane) ring.
• External Descriptors: a small molecule

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

Alvos associados (não humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de fusão (°C): >300°C
• Peso molecular: 166.220 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 166.099 Da
• Monoisotopic Mass: 166.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 228.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1