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CAS 54292-11-4 9,10-dioxo-9,10-dihydro-1,4-anthracenedicarboxylic acid molecular structure lightbox
CAS RN: 54292-11-4

9,10-dioxo-9,10-dihydro-1,4-anthracenedicarboxylic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250329 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS54292-11-4
  • Purity/Analytical Methods: >99.0%
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54292-11-4 / 9,10-dioxoanthracene-1,4-dicarboxylic acid

Standard CAS: 54292-11-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54292-11-4
Multi CAS
No
Molecular Formula
C16H8O6
Molecular Weight
296.230000
Exact Mass
296.032088
InChI
InChI=1S/C16H8O6/c17-13-7-3-1-2-4-8(7)14(18)12-10(16(21)22)6-5-9(11(12)13)15(19)20/h1-6H,(H,19,20)(H,21,22)
InChIKey
ODJXGZPKDAAQIH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
73.67
TPSA
108.74

LogP / Solubility

WLOGP
1.86
MLOGP
1.65
XLogP3
1.9
Consensus LogP
1.8
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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