![CAS 82855-39-8 4′,5′-Dichloro-3′,6′-dihydroxy-2′,7′-dimethoxy-3-oxo-3H-spiro[isobenzofuran-1,9′-xanthene]-5-carb molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/82855-39-8.gif)
CAS RN: 82855-39-8
4′,5′-Dichloro-3′,6′-dihydroxy-2′,7′-dimethoxy-3-oxo-3H-spiro[isobenzofuran-1,9′-xanthene]-5-carb
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.20250901 | 250mg / 1g | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS82855-39-8
- Purity/Analytical Methods: >99.0%
82855-39-8 / 4',5'-dichloro-3',6'-dihydroxy-2',7'-dimethoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
Basic Information
CAS
82855-39-8
Multi CAS
No
Molecular Formula
C23H14CL2O9
Molecular Weight
505.300000
Exact Mass
504.001487
InChI
InChI=1S/C23H14Cl2O9/c1-31-13-6-11-19(15(24)17(13)26)33-20-12(7-14(32-2)18(27)16(20)25)23(11)10-4-3-8(21(28)29)5-9(10)22(30)34-23/h3-7,26-27H,1-2H3,(H,28,29)
InChIKey
AVDYNPKNLYWWHE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
3
Molar refractivity
118.11
TPSA
131.75
LogP / Solubility
WLOGP
4.69
MLOGP
4.16
XLogP3
4.1
Consensus LogP
4.32
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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