CAS RN: 2289-36-3
1,4-Diacetoxy-9,10-anthraquinone
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.20260516 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2289-36-3
- Purity/Analytical Methods: >99.0%
2289-36-3 / (4-acetyloxy-9,10-dioxoanthracen-1-yl) acetate
Basic Information
CAS
2289-36-3
Multi CAS
No
Molecular Formula
C18H12O6
Molecular Weight
324.300000
Exact Mass
324.063388
SMILES
CC(=O)OC1=C2C(=C(C=C1)OC(=O)C)C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C18H12O6/c1-9(19)23-13-7-8-14(24-10(2)20)16-15(13)17(21)11-5-3-4-6-12(11)18(16)22/h3-8H,1-2H3
InChIKey
RLHYRFVLZOSXDH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
82.37
TPSA
86.74
LogP / Solubility
WLOGP
2.31
MLOGP
2.05
XLogP3
2.4
Consensus LogP
2.25
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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