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CAS 52559-37-2 6-bromo-2-(2-hydroxyethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione molecular structure lightbox
CAS RN: 52559-37-2

6-bromo-2-(2-hydroxyethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250815 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS52559-37-2
  • Purity/Analytical Methods: >99.0%
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52559-37-2 / 6-bromo-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione

Standard CAS: 52559-37-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52559-37-2
Multi CAS
No
Molecular Formula
BC14H10O3Rn
Molecular Weight
320.140000
Exact Mass
318.984410
InChI
InChI=1S/C14H10BrNO3/c15-11-5-4-10-12-8(11)2-1-3-9(12)13(18)16(6-7-17)14(10)19/h1-5,17H,6-7H2
InChIKey
OFYBUNRNPXLEFK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.1
TPSA
57.61

LogP / Solubility

WLOGP
2.19
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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