Chemical Properties of Isopsoralen (CAS 523-50-2)

InChI

InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H

InChI Key

XDROKJSWHURZGO-UHFFFAOYSA-N

Formula

C11H6O3

SMILES

O=c1ccc2ccc3occc3c2o1

Molecular Weight¹

186.16

CAS

523-50-2

Other Names

• 2H-Furo[2,3-h]chromen-2-one
• Angelecin
• 2H-Furo[2,3-H]-1-benzopyran-2-one
• Angecin
• Furo[5',4':7,8]coumarin
• 2-Propenoic acid, 3-(4-hydroxy-5-benzofuranyl)-, «delta»-lactone
• Furo(2,3-h)coumarin
• Angelicin
• Furo(5',4',7,8)coumarin
• 4-Hydroxy-5-benzofuranacrylic acid «gamma»-lactone
• 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid «gamma»-lactone
• Isopsoralin
• NSC 404563

• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-11.97		Crippen Calculated Property
logPoct/wat	2.539		Crippen Calculated Property
McVol	125.080	ml/mol	McGowan Calculated Property
Inp	[1774.00; 1835.00]
Inp	1774.00		NIST
Inp	1835.00		NIST

Similar Compounds

Find more compounds similar to Isopsoralen.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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