![CAS 150019-57-1 4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/150019-57-1.gif)
CAS RN: 150019-57-1
4-Benzo[1,3]dioxol-5-yl-4-hydroxycyclohexanone
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250203 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS150019-57-1
- Purity/Analytical Methods: >99.0%
150019-57-1 / 4-(1,3-benzodioxol-5-yl)-4-hydroxycyclohexan-1-one
Basic Information
CAS
150019-57-1
Multi CAS
No
Molecular Formula
C13H14O4
Molecular Weight
234.250000
Exact Mass
234.089209
SMILES
C1CC(CCC1=O)(C2=CC3=C(C=C2)OCO3)O
InChI
InChI=1S/C13H14O4/c14-10-3-5-13(15,6-4-10)9-1-2-11-12(7-9)17-8-16-11/h1-2,7,15H,3-6,8H2
InChIKey
ISBCBGZLNXQEEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.94
TPSA
55.76
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.1
Consensus LogP
1.46
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-2.91
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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