CAS RN: 162050-42-2
3-butyl-3-hydroxy-2-benzofuran-1-one
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260529 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS162050-42-2
- Purity/Analytical Methods: >99.0%
162050-42-2 / 3-butyl-3-hydroxy-2-benzofuran-1-one
Basic Information
CAS
162050-42-2
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
CCCCC1(C2=CC=CC=C2C(=O)O1)O
InChI
InChI=1S/C12H14O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4-7,14H,2-3,8H2,1H3
InChIKey
PWRAUQMRDXDCHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.28
TPSA
46.53
LogP / Solubility
WLOGP
2.19
MLOGP
1.93
XLogP3
2.1
Consensus LogP
2.07
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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