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CAS 4116-90-9 6-bromo-2-methyl-1H-benz[de]isoquinoline-1,3(2H)-dione molecular structure lightbox
CAS RN: 4116-90-9

6-bromo-2-methyl-1H-benz[de]isoquinoline-1,3(2H)-dione

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260317 1g / 5g / 25g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS4116-90-9
  • Purity/Analytical Methods: >99.0%
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4116-90-9 / 6-bromo-2-methylbenzo[de]isoquinoline-1,3-dione

Standard CAS: 4116-90-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4116-90-9
Multi CAS
No
Molecular Formula
BC13H8O2Rn
Molecular Weight
290.110000
Exact Mass
288.973840
InChI
InChI=1S/C13H8BrNO2/c1-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,1H3
InChIKey
YOQFUJMBLJZBNE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.08
H-bond acceptors
2
Molar refractivity
68.07
TPSA
37.38

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
2.8
Consensus LogP
2.71
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

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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