![CAS 55579-76-5 5-[3,4(METHYLENEDIOXY)PHENYL]-1,3-CYCLOHEXANEDIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/55579-76-5.gif)
CAS RN: 55579-76-5
5-[3,4(METHYLENEDIOXY)PHENYL]-1,3-CYCLOHEXANEDIONE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250322 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS55579-76-5
- Purity/Analytical Methods: >99.0%
55579-76-5 / 5-(1,3-benzodioxol-5-yl)cyclohexane-1,3-dione
Basic Information
CAS
55579-76-5
Multi CAS
No
Molecular Formula
C13H12O4
Molecular Weight
232.230000
Exact Mass
232.073559
InChI
InChI=1S/C13H12O4/c14-10-3-9(4-11(15)6-10)8-1-2-12-13(5-8)17-7-16-12/h1-2,5,9H,3-4,6-7H2
InChIKey
BNXUYPAIVILSTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
59.17
TPSA
52.6
LogP / Solubility
WLOGP
1.82
MLOGP
1.61
XLogP3
1.4
Consensus LogP
1.61
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.8
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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