Adamantane - ≥99% , CAS No.281-23-2

CAS: 281-23-2 Cat. No.: A105219 Formula: C₁₀H₁₆ Molecular Weight: 136.23 Beilstein Registry Number: 1901173 EC Number: 206-001-4

GRADE & PURITY ≥99%

Synonyms

Adamantane, >=99% | EC 206-001-4 | DB03627 | PJY633525U | Tricyclo(3,3,1,1,<3,7>)-decane | Tricyclo[3.3.1.1<3,7>]decane | DS-4960 | NSC 527913 | Z104474730 | Adamantine | AKOS016354066 | D88553 | EN300-19684 | AKOS004908007 | ADAMANTANE | AKOS000119960 |

Storage

Room temperature

Shipped In

Normal

Overview

Application：

Adamantane is the structural backbone of various medicinally important compounds such as amantadine, memantine, saxagliptin and vildagliptin. It is used in the synthesis of adamantine-based dirhodium tetracarboxylate catalyst for carbenoid reactions. It can also be used as a seeding material for the nucleation of nanocrystalline diamond films.

Specifications

Synonyms

Adamantane, >=99% | EC 206-001-4 | DB03627 | PJY633525U | Tricyclo(3,3,1,1,<3,7>)-decane | Tricyclo[3.3.1.1<3,7>]decane | DS-4960 | NSC 527913 | Z104474730 | Adamantine | AKOS016354066 | D88553 | EN300-19684 | AKOS004908007 | ADAMANTANE | AKOS000119960 |

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488180950

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180950

Canonical Smiles

C1C2CC3CC1CC(C2)C3

IUPAC Name

adamantane

InChIKey

ORILYTVJVMAKLC-UHFFFAOYSA-N

INCHI

1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2

Isomeric SMILES

C1C2CC3CC1CC(C2)C3

WGK Germany

2

RTECS

YK0493000

Molecular Weight

136.23

Beilstein

1901173

Reaxy-Rn

1901173

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1901173&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Polycyclic hydrocarbons

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Polycyclic hydrocarbons
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Polycyclic hydrocarbons
• Alternative Parents: Saturated hydrocarbons
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Polycyclic hydrocarbon - Saturated hydrocarbon - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
• External Descriptors: adamantanes - polycyclic alkane

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

Associated Targets(Human)

MCF7 (126967 Activities)

Explore this target

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

MDA-MB-468 (9477 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: insoluble in water.
• Refractive Index: 1.568
• Melt Point(°C): 209-212°C
• Molecular Weight: 136.230 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 136.125 Da
• Monoisotopic Mass: 136.125 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 75.100
• 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