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CAS 13953-09-8 N-(4-BROMO-2,6-DICHLOROPHENYL)ACETAMIDE molecular structure lightbox
CAS RN: 13953-09-8

N-(4-BROMO-2,6-DICHLOROPHENYL)ACETAMIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250508 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS13953-09-8
  • Purity/Analytical Methods: >99.0%
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13953-09-8 / N-(4-bromo-2,6-dichlorophenyl)acetamide

Standard CAS: 13953-09-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13953-09-8
Multi CAS
No
Molecular Formula
C8H6BrCl2NO
Molecular Weight
282.950000
Exact Mass
280.900980
SMILES
CC(=O)NC1=C(C=C(C=C1Cl)Br)Cl
InChI
InChI=1S/C8H6BrCl2NO/c1-4(13)12-8-6(10)2-5(9)3-7(8)11/h2-3H,1H3,(H,12,13)
InChIKey
VLEHCDVPBFIQSK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.47
TPSA
29.1

LogP / Solubility

WLOGP
3.71
MLOGP
3.28
XLogP3
2
Consensus LogP
3
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81

Drug-likeness / Medicinal Chemistry

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

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