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CAS 105398-58-1 6-fluoro-3-hydroxyisobenzofuran-1(3H)-one molecular structure lightbox
CAS RN: 105398-58-1

6-fluoro-3-hydroxyisobenzofuran-1(3H)-one

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260701 100mg In stock Inquiry
Batchno.20250620 1g Out of stock Inquiry
Batchno.20250927 250mg In stock Inquiry
  • Product code: starshine_CAS105398-58-1
  • Purity/Analytical Methods: >99.0%
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105398-58-1 / 6-fluoro-3-hydroxy-3H-2-benzofuran-1-one

6-fluoro-3-hydroxyisobenzofuran-1(3H)-one | 1(3H)-Isobenzofuranone, 6-fluoro-3-hydroxy- | 6-Fluoro-3-hydroxy-3H-2-benzofuran-1-one

Standard CAS: 105398-58-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
105398-58-1
Multi CAS
No
Molecular Formula
C8H5FO3
Molecular Weight
168.120000
Exact Mass
168.022272
SMILES
C1=CC2=C(C=C1F)C(=O)OC2O
InChI
InChI=1S/C8H5FO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3,7,10H
InChIKey
PZIAMZVABBTWEZ-UHFFFAOYSA-N
Synonyms
6-fluoro-3-hydroxyisobenzofuran-1(3H)-one 1(3H)-Isobenzofuranone, 6-fluoro-3-hydroxy- 6-Fluoro-3-hydroxy-3H-2-benzofuran-1-one SCHEMBL21307523 MFCD18251661

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.78
TPSA
46.53

LogP / Solubility

WLOGP
0.99
MLOGP
0.86
XLogP3
0.7
Consensus LogP
0.85
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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