Bergaptol - ≥98% , CAS No.486-60-2

CAS: 486-60-2 Cat. No.: B1547528 Summenformel: C₁₁H₆O₄ Molekulargewicht: 202.16 Beilstein Registry Number: 190104 EG-Nummer: 803-802-6

GRADE & PURITY ≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O

IUPAC Name

4-hydroxyfuro[3,2-g]chromen-7-one

InChIKey

GIJHDGJRTUSBJR-UHFFFAOYSA-N

INCHI

1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H

Isomere SMILES

C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O

WGK Deutschland

3

Molekulargewicht

202.16

Beilstein

190104

Reaxy-Rn

190104

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=190104&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Coumarins and derivatives
      • Subclass Furanocoumarins
        • Ebene5 Linear furanocoumarins
          • Ebene6 Psoralens
            • Ebene7 5-hydroxypsoralens

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins - Psoralens
• Direct Parent: 5-hydroxypsoralens
• Alternative Parents: 1-benzopyrans Benzofurans Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-hydroxypsoralen - Benzopyran - 1-benzopyran - Benzofuran - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Pyran - Benzenoid - Furan - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 5-hydroxypsoralens. These are psoralens containing a hydroxyl group attached at the C5 position of the psoralen group.
• External Descriptors: a coumarin

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 202.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 202.027 Da
• Monoisotopic Mass: 202.027 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 312.000
• 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