CAS RN: 199736-94-2
3-isobutylisobenzofuran-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.20250213 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS199736-94-2
- Purity/Analytical Methods: >99.0%
199736-94-2 / 3-(2-methylpropyl)-3H-2-benzofuran-1-one
Basic Information
CAS
199736-94-2
Multi CAS
No
Molecular Formula
C12H14O2
Molecular Weight
190.240000
Exact Mass
190.099380
SMILES
CC(C)CC1C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C12H14O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h3-6,8,11H,7H2,1-2H3
InChIKey
PBYDISOWXMCXIU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.05
TPSA
26.3
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
2.7
Consensus LogP
2.74
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-1.79
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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