![CAS 531501-41-4 6-BROMO-7-HYDROXY-2,2-DIMETHYL-BENZO[1,3]DIOXIN-4-ONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/531501-41-4.gif)
CAS RN: 531501-41-4
6-BROMO-7-HYDROXY-2,2-DIMETHYL-BENZO[1,3]DIOXIN-4-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.20251001 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS531501-41-4
- Purity/Analytical Methods: >99.0%
531501-41-4 / 6-bromo-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
Basic Information
CAS
531501-41-4
Multi CAS
No
Molecular Formula
C10H9BRO4
Molecular Weight
273.080000
Exact Mass
271.968420
InChI
InChI=1S/C10H9BrO4/c1-10(2)14-8-4-7(12)6(11)3-5(8)9(13)15-10/h3-4,12H,1-2H3
InChIKey
FOZVJTHORLMHQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
55.93
TPSA
55.76
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
2.6
Consensus LogP
2.4
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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