CAS RN: 529-61-3
3,6-DIHYDROXYXANTHONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250318 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS529-61-3
- Purity/Analytical Methods: >99.0%
529-61-3 / 1,7-dihydroxyxanthen-9-one
Basic Information
CAS
529-61-3
Multi CAS
Yes
Molecular Formula
C13H8O4
Molecular Weight
228.200000
Exact Mass
228.042259
InChI
InChI=1S/C13H8O4/c14-7-4-5-10-8(6-7)13(16)12-9(15)2-1-3-11(12)17-10/h1-6,14-15H
InChIKey
KDXFPEKLLFWHMN-UHFFFAOYSA-N
Physical Properties
Melting Point
240 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
14
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.32
TPSA
70.67
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.8
Consensus LogP
2.41
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44
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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