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CAS 3561-24-8 2′,4′,5′,7′-Tetrabromo-3′,6′-dihydroxy-3-oxo-3H-spiro-[isobenzofuran-1,9′-xanthene]-6-carboxylic molecular structure lightbox
CAS RN: 3561-24-8

2′,4′,5′,7′-Tetrabromo-3′,6′-dihydroxy-3-oxo-3H-spiro-[isobenzofuran-1,9′-xanthene]-6-carboxylic

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260524 100mg In stock Shanghai Inquiry
Batchno.20260614 1g In stock Shanghai Inquiry
Batchno.20260118 250mg In stock Shanghai Inquiry
Batchno.20260701 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS3561-24-8
  • Purity/Analytical Methods: >99.0%
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3561-24-8 / 2',4',5',7'-tetrabromo-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid

Standard CAS: 3561-24-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3561-24-8
Multi CAS
No
Molecular Formula
C21H8BR4O7
Molecular Weight
691.900000
Exact Mass
691.696250
InChI
InChI=1S/C21H8Br4O7/c22-11-4-9-17(13(24)15(11)26)31-18-10(5-12(23)16(27)14(18)25)21(9)8-3-6(19(28)29)1-2-7(8)20(30)32-21/h1-5,26-27H,(H,28,29)
InChIKey
FPDSBVLLOWTCAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
125.79
TPSA
113.29

LogP / Solubility

WLOGP
6.41
MLOGP
5.7
XLogP3
5.7
Consensus LogP
5.94
Log S (ESOL)
-8.52
Class (ESOL)
Insoluble
Log S (Ali)
-9.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.6
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)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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