CAS RN: 72424-08-9
3-propylisobenzofuran-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 | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251102 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS72424-08-9
- Purity/Analytical Methods: >99.0%
72424-08-9 / 3-propyl-3H-2-benzofuran-1-one
Basic Information
CAS
72424-08-9
Multi CAS
Yes
Molecular Formula
C11H12O2
Molecular Weight
176.210000
Exact Mass
176.083730
InChI
InChI=1S/C11H12O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-4,6-7,10H,2,5H2,1H3
InChIKey
TUIQQXQMQKATFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.51
TPSA
26.3
LogP / Solubility
WLOGP
2.7
MLOGP
2.37
XLogP3
2.3
Consensus LogP
2.46
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-1.88
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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