5-Hydroxy-2-adamantanone - ≥98% , CAS No.20098-14-0

CAS: 20098-14-0 Cat. No.: H121787 Summenformel: C₁₀H₁₄O₂ Molekulargewicht: 166.22 EG-Nummer: 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

Übersicht

5-Hydroxy-2-adamantanone is a disubstituted derivative of adamantane.The biocatalyzed synthesis of 5-hydroxy-2-adamantanone from 2-adamantanone has been investigated.
5-Hydroxy-2-adamantanone may be used in the following studies: · As a model compound to investigate the application of lanthanide NMR shift reagents for the analysis of disubstituted derivative of adamantane. · As a starting material for the synthesis of E-2-amino-5-hydroxyadamantane. · As a starting material for the synthesis of 4-(triphenylsilyloxy)adamantan-1-ol.

Specifications

Synonyme

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 |

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

504753911

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

C1C2CC3CC(C2)(CC1C3=O)O

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Cyclic ketones
            • Ebene7 Adamantanones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): >300°C
• Molekulargewicht: 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