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CAS 98815-54-4 4-(Acetyl-d3)-bromobenzene molecular structure lightbox
CAS RN: 98815-54-4

4-(Acetyl-d3)-bromobenzene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260529 20mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS98815-54-4
  • Purity/Analytical Methods: >99.0%
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98815-54-4 / 1-(4-bromophenyl)-2,2,2-trideuterioethanone

Standard CAS: 98815-54-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98815-54-4
Multi CAS
No
Molecular Formula
C8H7BRO
Molecular Weight
202.060000
Exact Mass
200.986860
InChI
InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3/i1D3
InChIKey
WYECURVXVYPVAT-FIBGUPNXSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.15
TPSA
17.07

LogP / Solubility

WLOGP
2.65
MLOGP
2.33
XLogP3
2.4
Consensus LogP
2.46
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

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

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