2-(Adamantan-2-yl)acetic acid , CAS No.26082-22-4

CAS: 26082-22-4 Cat. No.: A668558 Molecular Weight: 194.27 EC Number: 828-841-6 PubChem CID: 870990

Synonyms

2-(Adamantan-2-yl)acetic acid | 2-adamantylacetic acid | 2-(2-adamantyl)acetic Acid | Tricyclo[3.3.1.13,7]decane-2-acetic acid | 2-Adamantyl Acetic Acid | adamantane-2-acetic acid | adamant-2-yl acetic acid | Oprea1_492332 | 2-(Adamantan-2-yl)aceticacid |

Storage

Room temperature

Specifications

Synonyms

2-(Adamantan-2-yl)acetic acid | 2-adamantylacetic acid | 2-(2-adamantyl)acetic Acid | Tricyclo[3.3.1.13, 7]decane-2-acetic acid | 2-Adamantyl Acetic Acid | adamantane-2-acetic acid | adamant-2-yl acetic acid | Oprea1_492332 | 2-(Adamantan-2-yl)aceticacid |

Storage

Room temperature

Product Properties

• ALogP: 3

Names and Identifiers

• Canonical Smiles: C1C2CC3CC1CC(C2)C3CC(=O)O
• IUPAC Name: 2-(2-adamantyl)acetic acid
• InChIKey: KVBKBENCOHRLFW-UHFFFAOYSA-N
• INCHI: 1S/C12H18O2/c13-12(14)6-11-9-2-7-1-8(4-9)5-10(11)3-7/h7-11H,1-6H2,(H,13,14)
• Isomeric SMILES: C1C2CC3CC1CC(C2)C3CC(=O)O
• PubChem CID: 870990
• Molecular Weight: 194.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• 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

Associated Targets(Human)

HSD11B1 Tclin Corticosteroid 11-beta-dehydrogenase isozyme 1 (1 Activities)

Discover Target: HSD11B1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 194.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 194.131 Da
• Monoisotopic Mass: 194.131 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 231.000
• 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