Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
54120-64-8 / 5-methyl-3H-2-benzofuran-1-one
Basic Information
CAS
54120-64-8
Multi CAS
No
Molecular Formula
C9H8O2
Molecular Weight
148.160000
Exact Mass
148.052429
InChI
InChI=1S/C9H8O2/c1-6-2-3-8-7(4-6)5-11-9(8)10/h2-4H,5H2,1H3
InChIKey
BXAHGSPNVLQIJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
Molar refractivity
40.3
TPSA
26.3
LogP / Solubility
WLOGP
1.67
MLOGP
1.46
XLogP3
1.2
Consensus LogP
1.44
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
Class (SILICOS-IT)
Moderately 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)
-2.44
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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3-hydroxy-3-Methyl-4-phenyl-butan-2-one
- CAS RN: 54123-76-1
- Product Code: starshine_CAS54123-76-1
- Purity/Analytical method: >99.0%
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