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CAS 281224-40-6 1H-Benz[de]isoquinoline-1,3(2H)-dione, 2,2′-(iminodi-2,1-ethanediyl)bis- molecular structure lightbox
CAS RN: 281224-40-6

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2,2′-(iminodi-2,1-ethanediyl)bis-

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5 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250512 100mg Out of stock Inquiry
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  • Product code: starshine_CAS281224-40-6
  • Purity/Analytical Methods: >99.0%
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281224-40-6 / 2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione

Standard CAS: 281224-40-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
281224-40-6
Multi CAS
Yes
Molecular Formula
C28H21N3O4
Molecular Weight
463.500000
Exact Mass
463.153206
InChI
InChI=1S/C28H21N3O4/c32-25-19-9-1-5-17-6-2-10-20(23(17)19)26(33)30(25)15-13-29-14-16-31-27(34)21-11-3-7-18-8-4-12-22(24(18)21)28(31)35/h1-12,29H,13-16H2
InChIKey
UPLUIYHKSADQOZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
20
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
131.5
TPSA
86.79

LogP / Solubility

WLOGP
3.47
MLOGP
3.09
XLogP3
3.6
Consensus LogP
3.39
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.08

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
4

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