9-(13C,2H3)methoxy-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 172871
• Molecular Formular: C12H8O4
• Molecular Mass: 217.18217484
• Monoisotopic Mass: 217.04561357
• SMILES: c12c(cc3c(c1O[13CH3])occ3)ccc(=O)o2
• Canonical SMILES: [13CH3]Oc1c2oc(=O)ccc2cc2c1occ2
• InChI: InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3/i1+1
• InChIKey: QXKHYNVANLEOEG-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(^1^3C,^2H₃)methoxy-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 9-(^1^3C,^2H₃)methoxyfuro[3,2-g]chromen-7-one
• Synonyms: 9-(Methoxy-13CD3)-7H-furo[3,2-g][1]benzopyran-7-one; 6-Hydroxy-7-(methoxy-13CD3)-5-benzofuranacrylic Acid δ-Lactone; 8-MOP-13CD3; 8-MP-13CD3; 8-(Methoxy-13CD3)-6,7-furanocoumarin; 8-(Methoxy-13CD3)[furano-3',2':6,7-coumarin]; 8-(Methoxy-13CD3)psoralene; Ammodin-13CD3; Ammoidin-13CD3; Deltapsoralen-13CD3; Geroxalen-13CD3; Meladinin-13CD3; Meladinine-13CD3; Meladoxen-13CD3; Meloxine-13CD3; Methoxsalen-13CD3; Methoxsalene-13CD3; NSC 45923-13CD3; New-Meladinin-13CD3; Oxsoralen-13CD3; Oxypsoralen-13CD3; Puvalen-13CD3; Puvamet-13CD3; Uvadex-13CD3; Vitpso-13CD3; Xanthotoxin-13CD3; Xanthotoxine-13CD3; 8-Methoxy Psoralen-13CD3

Database IDs

• CAS Number: 1246819-63-5
• PubChem SID: 164228781
• PubChem CID: 71750058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7848117
• LogD (pH = 7.4): 1.7848117
• Log P: 1.7848117
• Molar Refractivity: 56.8529 cm^3
• Polarizability: 22.599411 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M260797

Labelled Methoxy Psoralen (M260795). Naturally occurring analog of Psoralen (P839800). Use in treatment of psoriasis and mycosis fungoides.

REFERENCES

• Loutfy, M.A., et al.: Anal. Profiles Drug Subs., 9, 427 (1980)
• Parrish, J.A., et al.: Int. J. Dermatol., 19, 379 (1980)