CAS RN: 96686-51-0
N-(4-BROMO-2-METHYLPHENYL)-2-CHLOROACETAMIDE
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251201 | 25mg / 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS96686-51-0
- Purity/Analytical Methods: >99.0%
96686-51-0 / N-(4-bromo-2-methylphenyl)-2-chloroacetamide
Basic Information
CAS
96686-51-0
Multi CAS
No
Molecular Formula
C9H9BRCLNO
Molecular Weight
262.530000
Exact Mass
260.955600
InChI
InChI=1S/C9H9BrClNO/c1-6-4-7(10)2-3-8(6)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)
InChIKey
AKNLFHJQVCPHHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.23
TPSA
29.1
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
2.7
Consensus LogP
2.74
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
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)
-2.24
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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