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CAS 27979-57-3 4-Methyl-5,7-dihydroxyisobenzofuran-1(3H)-one molecular structure lightbox
CAS RN: 27979-57-3

4-Methyl-5,7-dihydroxyisobenzofuran-1(3H)-one

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250124 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS27979-57-3
  • Purity/Analytical Methods: >99.0%
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27979-57-3 / 5,7-dihydroxy-4-methyl-3H-2-benzofuran-1-one

Standard CAS: 27979-57-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27979-57-3
Multi CAS
No
Molecular Formula
C9H8O4
Molecular Weight
180.160000
Exact Mass
180.042259
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

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.63
TPSA
66.76

LogP / Solubility

WLOGP
1.08
MLOGP
0.95
XLogP3
1.6
Consensus LogP
1.21
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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