Hydroxymethyltrioxsalen , CAS No.62442-59-5

CAS: 62442-59-5 Cat. No.: H1011023 EG-Nummer: 636-361-1 PubChem CID: 104953

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)CO)C
• IUPAC Name: 3-(hydroxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
• InChIKey: RGJSDHXSAKMPNM-UHFFFAOYSA-N
• INCHI: 1S/C15H14O4/c1-7-4-13(17)19-14-8(2)15-11(5-10(7)14)12(6-16)9(3)18-15/h4-5,16H,6H2,1-3H3
• Isomere SMILES: CC1=CC(=O)OC2=C(C3=C(C=C12)C(=C(O3)C)CO)C
• Alternative CAS-Nummer: 62442-59-5
• PubChem CID: 104953
• NSC-Nummer: 291834
• MeSH-Eintrag: 4'-hydroxymethyl-4,5',8-trimethylpsoralen;hydroxymethyltrioxsalen

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Coumarins and derivatives
• Subclass: Furanocoumarins
• Intermediate Tree Nodes: Linear furanocoumarins
• Direct Parent: Psoralens
• Alternative Parents: 1-benzopyrans Benzofurans Pyranones and derivatives Benzenoids Heteroaromatic compounds Furans Lactones Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Psoralen - Benzopyran - 1-benzopyran - Benzofuran - Pyranone - Benzenoid - Pyran - Furan - Heteroaromatic compound - Lactone - Organoheterocyclic compound - Oxacycle - Primary alcohol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 258.269 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 258.089 Da
• Monoisotopic Mass: 258.089 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 416.000
• 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