Ketopinic acid - ≥95% , CAS No.464-78-8

CAS: 464-78-8 Cat. No.: B300269 Peso molecular: 182.22

GRADE & PURITY ≥95%

Synonyms

Ketopinic acid|464-78-8|7,7-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid|6994-94-1|Bicyclo[2.2.1]heptane-1-carboxylic acid, 7,7-dimethyl-2-oxo-|(+)-Ketopic acid|NSC169208|Bicyclo[2.2.1]heptane-1-carboxylicacid, 7,7-dimethyl-2-oxo-|ChemDiv2_000707

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ketopinic acid | 464-78-8 | 7, 7-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid | 6994-94-1 | Bicyclo[2.2.1]heptane-1-carboxylic acid, 7, 7-dimethyl-2-oxo- | (+)-Ketopic acid | NSC169208 | Bicyclo[2.2.1]heptane-1-carboxylicacid, 7, 7-dimethyl-2-oxo- | ChemDiv2_000707

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 488189361
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189361
• Sonrisas canónicas: CC1(C2CCC1(C(=O)C2)C(=O)O)C
• IUPAC Name: 7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• InChIKey: WDODWBQJVMBHCO-UHFFFAOYSA-N
• INCHI: 1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)
• Isómeros SMILES: CC1(C2CCC1(C(=O)C2)C(=O)O)C
• Peso molecular: 182.22
• Reaxy-Rn: 2210078
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2210078&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Bicyclic monoterpenoids
• Alternative Parents: Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Bicyclic monoterpenoid - Bornane monoterpenoid - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
• 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

Objetivos asociados (humanos)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 182.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 182.094 Da
• Monoisotopic Mass: 182.094 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 293.000
• 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