CAS RN: 94530-83-3
(Z)-3-(2-Hydroxybutylidene)isobenzofuran-1(3H)-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250828 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS94530-83-3
- Purity/Analytical Methods: >99.0%
94530-83-3 / (3Z)-3-(2-hydroxybutylidene)-2-benzofuran-1-one
Basic Information
CAS
94530-83-3
Multi CAS
Yes
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
InChI
InChI=1S/C12H12O3/c1-2-8(13)7-11-9-5-3-4-6-10(9)12(14)15-11/h3-8,13H,2H2,1H3/b11-7-
InChIKey
RAGLCXMIVOLFJJ-XFFZJAGNSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.13
TPSA
46.53
LogP / Solubility
WLOGP
1.97
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.87
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.57
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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