(S)-(+)-Ketopinic Acid - ≥99% , CAS No.40724-67-2

CAS: 40724-67-2 Cat. No.: I121123 Peso molecular: 182.22 Beilstein Registry Number: 4180005 Número EC: 625-243-5

GRADE & PURITY ≥99%

Synonyms

SR-05000002262 | DS-18484 | CCG-208411 | (S)-(+)-KetopinicAcid | (S)-(+)-Ketopinic Acid | SR-05000002262-2 | BP-12916 | (1S)-7,7-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid | AKOS006282096 | (1S,4R)-7,7-Dimethyl-2-oxo-norbornane-1-carboxylic aci

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

Used to prepare a new chiral oxazolidone auxiliary and a ketopinic derivatized polymer used for the deracemization of amines. Starting material for the synthesis of homochiral 2,10-camphanediols. Employed in the formation of a chiral Schiff base precursor

Specifications

Sinónimos

SR-05000002262 | DS-18484 | CCG-208411 | (S)-(+)-KetopinicAcid | (S)-(+)-Ketopinic Acid | SR-05000002262-2 | BP-12916 | (1S)-7, 7-Dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid | AKOS006282096 | (1S, 4R)-7, 7-Dimethyl-2-oxo-norbornane-1-carboxylic aci

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504760092
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760092
• Sonrisas canónicas: CC1(C2CCC1(C(=O)C2)C(=O)O)C
• IUPAC Name: (1S,4R)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
• InChIKey: WDODWBQJVMBHCO-LDWIPMOCSA-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)/t6-,10+/m1/s1
• Isómeros SMILES: CC1([C@@H]2CC[C@]1(C(=O)C2)C(=O)O)C
• WGK Alemania: 3
• Peso molecular: 182.22
• Beilstein: 4180005
• 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

Propiedades químicas y físicas

• Rotación específica [α]: 25.5° (C=0.65,MeOH)
• Punto de fusión (°C): 235°C
• 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: 2
• 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