CAS RN: 17972-71-3
N-(2-benzoyl-4-bromophenyl)-2-bromoacetamide
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.20260614 | 1g / 5g / 25g / 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINN888573
17972-71-3 / N-(2-benzoyl-4-bromophenyl)-2-bromoacetamide
Basic Information
CAS
17972-71-3
Multi CAS
No
Molecular Formula
C15H11Br2NO2
Molecular Weight
397.060000
Exact Mass
396.913600
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Br)NC(=O)CBr
InChI
InChI=1S/C15H11Br2NO2/c16-9-14(19)18-13-7-6-11(17)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
InChIKey
QACCYKNJHYBHLX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
86.44
TPSA
46.17
LogP / Solubility
WLOGP
4.01
MLOGP
3.56
XLogP3
4.5
Consensus LogP
4.02
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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