Dehydrowarfarin - ≥95% , CAS No.67588-18-5

CAS: 67588-18-5 Cat. No.: D1327293 Formule: C₁₉H₁₄O₄ Poids moléculaire: 306.31 PubChem CID: 54684422

QUALITÉ & PURETÉ ≥95%

Storage

Room temperature

Shipped In

Normal

Spécifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CC(=O)C=C(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

IUPAC Name

4-hydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one

InChIKey

SWIPQYPHTPMNLK-RVDMUPIBSA-N

INCHI

1S/C19H14O4/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/h2-11,21H,1H3/b15-11+

Isomères SMILES

CC(=O)/C=C(\C1=CC=CC=C1)/C2=C(C3=CC=CC=C3OC2=O)O

PubChem CID

54684422

Poids moléculaire

306.31

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Coumarins and derivatives
• Subclass: Hydroxycoumarins
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-hydroxycoumarins
• Alternative Parents: 1-benzopyrans Styrenes Pyranones and derivatives Vinylogous acids Heteroaromatic compounds Enones Acryloyl compounds Lactones Ketones Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-hydroxycoumarin - Benzopyran - 1-benzopyran - Styrene - Pyranone - Monocyclic benzene moiety - Pyran - Benzenoid - Acryloyl-group - Enone - Heteroaromatic compound - Vinylogous acid - Alpha,beta-unsaturated ketone - Lactone - Ketone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 306.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 306.089 Da
• Monoisotopic Mass: 306.089 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 552.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1