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Trioxsalen

CAT: 1596-AR-T06028-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T06028-02Size:25 Units
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CAS Number
3902-71-4
Molecular Formula
C14H12O3
Molecular Weight
228.25
API Name
Trioxsalen

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
Loading 3D structure...
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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