3-(benzyloxy)-4-oxo-4H-pyran-2-carboxylic acid - ≥97% , CAS No.119736-16-2

CAS: 119736-16-2 Cat. No.: B172487 Molecular Weight: 246.218 EC Number: 173-169-2

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)COC2=C(OC=CC2=O)C(=O)O
• IUPAC Name: 4-oxo-3-phenylmethoxypyran-2-carboxylic acid
• InChIKey: KJSJBKBZMGSIPT-UHFFFAOYSA-N
• INCHI: 1S/C13H10O5/c14-10-6-7-17-12(13(15)16)11(10)18-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)COC2=C(OC=CC2=O)C(=O)O
• Molecular Weight: 246.218
• Reaxy-Rn: 4477157
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4477157&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrans
      • Subclass Pyranones and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrans
• Subclass: Pyranones and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyranones and derivatives
• Alternative Parents: Alkyl aryl ethers Benzene and substituted derivatives Heteroaromatic compounds Cyclic ketones Oxacyclic compounds Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyranone - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Cyclic ketone - Oxacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
• 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

Chemical and Physical Properties

• Molecular Weight: 246.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 246.053 Da
• Monoisotopic Mass: 246.053 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 402.000
• 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