CAS RN: 836627-56-6
Benzenebutanamide, β-bromo-N,N,4-trimethyl-γ-oxo-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250915 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS836627-56-6
- Purity/Analytical Methods: >99.0%
836627-56-6 / 3-bromo-N,N-dimethyl-4-(4-methylphenyl)-4-oxobutanamide
Basic Information
CAS
836627-56-6
Multi CAS
No
Molecular Formula
BC13H16O2Rn
Molecular Weight
298.180000
Exact Mass
297.036440
InChI
InChI=1S/C13H16BrNO2/c1-9-4-6-10(7-5-9)13(17)11(14)8-12(16)15(2)3/h4-7,11H,8H2,1-3H3
InChIKey
BROZCDKHLQPLCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
71.54
TPSA
37.38
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
2.2
Consensus LogP
2.25
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.09
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)
-2.82
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
2
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