Warfarin-d5 - ≥98 atom% D,≥95% , CAS No.75472-93-4

CAS: 75472-93-4 Cat. No.: W993289 Peso molecular: 313.3 PubChem CID: 54727559

GRADE & PURITY ≥98 atom% D,≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98 atom% D, ≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98 atom% D, ≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
• IUPAC Name: 4-hydroxy-3-[3-oxo-1-(2,3,4,5,6-pentadeuteriophenyl)butyl]chromen-2-one
• InChIKey: PJVWKTKQMONHTI-ATTUOBAHSA-N
• INCHI: 1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3/i2D,3D,4D,7D,8D
• Isómeros SMILES: [2H]C1=C(C(=C(C(=C1[2H])[2H])C(CC(=O)C)C2=C(C3=CC=CC=C3OC2=O)O)[2H])[2H]
• PubChem CID: 54727559
• Peso molecular: 313.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Coumarins and derivatives
      • Subclass Hydroxycoumarins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Pyranones and derivatives Benzene and substituted derivatives Vinylogous acids Heteroaromatic compounds Lactones Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Heteroaromatic compound - Vinylogous acid - Ketone - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to C4-position the coumarin skeleton.
• 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

• Peso molecular: 313.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 313.136 Da
• Monoisotopic Mass: 313.136 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 501.000
• Isotope Atom Count: 5
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1