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CAS 119430-40-9 1-acetamido-3,5-dibromobenzene molecular structure lightbox
CAS RN: 119430-40-9

1-acetamido-3,5-dibromobenzene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250101 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS119430-40-9
  • Purity/Analytical Methods: >99.0%
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119430-40-9 / N-(3,5-dibromophenyl)acetamide

N-(3,5-dibromophenyl)acetamide | N-Acetyl 3,5-dibromoaniline | 1-acetamido-3,5-dibromobenzene

Standard CAS: 119430-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119430-40-9
Multi CAS
No
Molecular Formula
C8H7Br2NO
Molecular Weight
292.950000
Exact Mass
292.887390
SMILES
CC(=O)NC1=CC(=CC(=C1)Br)Br
InChI
InChI=1S/C8H7Br2NO/c1-5(12)11-8-3-6(9)2-7(10)4-8/h2-4H,1H3,(H,11,12)
InChIKey
NHDWYJQAQKUDHW-UHFFFAOYSA-N
Synonyms
N-(3,5-dibromophenyl)acetamide N-Acetyl 3,5-dibromoaniline 1-acetamido-3,5-dibromobenzene Acetamide, N-(3,5-dibromophenyl)- 3',5'-Dibromoacetanilide

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.15
TPSA
29.1

LogP / Solubility

WLOGP
3.17
MLOGP
2.8
XLogP3
3.3
Consensus LogP
3.09
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly 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)
-2.26

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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