![CAS 91652-78-7 3-[(Z)-Butylidene]-5-hydroxyisobenzofuran-1(3H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/91652-78-7.gif)
CAS RN: 91652-78-7
3-[(Z)-Butylidene]-5-hydroxyisobenzofuran-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.20250522 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS91652-78-7
- Purity/Analytical Methods: >99.0%
91652-78-7 / (3Z)-3-butylidene-5-hydroxy-2-benzofuran-1-one
Basic Information
CAS
91652-78-7
Multi CAS
Yes
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
InChI
InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,2-3H2,1H3/b11-4-
InChIKey
NRENRLOUWSVYIA-WCIBSUBMSA-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
56.41
TPSA
46.53
LogP / Solubility
WLOGP
2.7
MLOGP
2.38
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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