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CAS 26454-82-0 2-[2-(4-Bromophenyl)-2-Oxoethyl]Propanedinitrile molecular structure lightbox
CAS RN: 26454-82-0

2-[2-(4-Bromophenyl)-2-Oxoethyl]Propanedinitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250902 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS26454-82-0
  • Purity/Analytical Methods: >99.0%
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26454-82-0 / 2-[2-(4-bromophenyl)-2-oxoethyl]propanedinitrile

Standard CAS: 26454-82-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26454-82-0
Multi CAS
No
Molecular Formula
BC11H7ORn2
Molecular Weight
263.090000
Exact Mass
261.974180
InChI
InChI=1S/C11H7BrN2O/c12-10-3-1-9(2-4-10)11(15)5-8(6-13)7-14/h1-4,8H,5H2
InChIKey
DJIYFSBMBTYKTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
57.81
TPSA
64.65

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
1.9
Consensus LogP
2.32
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

Drug-likeness / Medicinal Chemistry

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

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