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5,7-Dihydroxy-4-methylphthalide

CAT: 0804-HY-108416-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-108416-01Size:5 mg
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Description
5,7-Dihydroxy-4-methylphthalide is a key intermediate in the synthesis of Mycophenolic acid and a secondary metabolite of Aspergillus flavus[1].
CAS Number
27979-57-3
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Drug Intermediate
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/5-7-dihydroxy-4-methylphthalide.html
Purity
99.82
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C1OCC2=C1C(O)=CC(O)=C2C
Molecular Formula
C9H8O4
Molecular Weight
180.16
Precautions
H302, H315, H319, H335
References & Citations
[1]Sergio Auricchio, et al. New synthesis of 5,7-dihydroxy-4-methylphthalide, a key intermediate in the synthesis of mycophenolic acid. J Org Chem. 1983 Feb 1; 48 (4), 602-604.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

5,7-Dihydroxy-4-Methylphthalide

5,7-dihydroxy-4-methylphthalide is a member of the class of 2-benzofurans that is 1,3-dihydro-2-benzofuran substituted by oxo, methyl, hydroxy and hydroxy groups at positions 1,4,5, and 7, respectively. It is a natural product found in several genera of fungi including Eurotium repens. It has a role as an impurity, an Aspergillus metabolite and a Penicillium metabolite. It is a member of phenols, a gamma-lactone and a member of 2-benzofurans.

CAS Number27979-57-3
PubChem CID14503052
IUPAC Name5,7-dihydroxy-4-methyl-3H-2-benzofuran-1-one
Molecular FormulaC9H8O4
Molecular Weight180.16
XLogP1.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity228
SMILES
CC1=C2COC(=O)C2=C(C=C1O)O
InChI
InChI=1S/C9H8O4/c1-4-5-3-13-9(12)8(5)7(11)2-6(4)10/h2,10-11H,3H2,1H3
InChIKey
GXYQICKPCCBIIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,7-Dihydroxy-4-Methylphthalide
CAS: 27979-57-3
CID: 14503052
Formula: C9H8O4
MW: 180.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.16
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass180.04225873
Monoisotopic Mass180.04225873
Topological Polar Surface Area66.8 Ų
Heavy Atom Count13
Formal Charge0
Complexity228
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

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