CAS RN: 2611-01-0
1(3H)-Isobenzofuranone,hexahydro-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250119 | 5mg / 25mg / 100mg / 250mg / 1g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: starshine_CAS2611-01-0
- Purity/Analytical Methods: >99.0%
2611-01-0 / 3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
Basic Information
CAS
2611-01-0
Multi CAS
No
Molecular Formula
C8H12O2
Molecular Weight
140.180000
Exact Mass
140.083730
SMILES
C1CCC2C(C1)COC2=O
InChI
InChI=1S/C8H12O2/c9-8-7-4-2-1-3-6(7)5-10-8/h6-7H,1-5H2
InChIKey
WLYUMBPDHPMKHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.88
H-bond acceptors
2
Molar refractivity
36.41
TPSA
26.3
LogP / Solubility
WLOGP
1.35
MLOGP
1.18
XLogP3
1.7
Consensus LogP
1.41
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
Class (SILICOS-IT)
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)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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