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Trioxsalen

CAT: 0127-OR1024247-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1024247-01Size:1 g
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CAS Number
3902-71-4
Synonyms
2,5,9-trimethylfuro[3,2-g]chromen-7-one
Purity
98%
Smiles
CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C

Chemical Information

Trimethylpsoralen

Trioxsalen is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has a role as a photosensitizing agent and a dermatologic drug.

CAS Number3902-71-4
PubChem CID5585
IUPAC Name2,5,9-trimethylfuro[3,2-g]chromen-7-one
Molecular FormulaC14H12O3
Molecular Weight228.24
XLogP3
Topological Polar Surface Area39.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count17
Formal Charge0
Complexity374
SMILES
CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C
InChI
InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3
InChIKey
FMHHVULEAZTJMA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Trimethylpsoralen
CAS: 3902-71-4
CID: 5585
Formula: C14H12O3
MW: 228.24
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight228.24
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass228.078644241
Monoisotopic Mass228.078644241
Topological Polar Surface Area39.4 Ų
Heavy Atom Count17
Formal Charge0
Complexity374
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-B1157-01Trioxsalen
HY-B1157R-01Trioxsalen (Standard)

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