CAS RN: 52700-65-9
N-(2-bromophenyl)-3-oxobutanamide
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.20260223 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS52700-65-9
- Purity/Analytical Methods: >99.0%
52700-65-9 / N-(2-bromophenyl)-3-oxobutanamide
Basic Information
CAS
52700-65-9
Multi CAS
No
Molecular Formula
BC10H10O2Rn
Molecular Weight
256.100000
Exact Mass
254.989490
InChI
InChI=1S/C10H10BrNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)
InChIKey
XFBZFPHVMQLUKL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.07
TPSA
46.17
LogP / Solubility
WLOGP
2.37
MLOGP
2.09
XLogP3
1.8
Consensus LogP
2.09
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
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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- Product Code: starshine_CAS52707-54-7
- Purity/Analytical method: >99.0%
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