CAS RN: 1416318-50-7
6-(2-Bromoacetyl)-2(1H)-quinolinone
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.20260505 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: LINB929602
1416318-50-7 / 6-(2-bromoacetyl)-1H-quinolin-2-one
Basic Information
CAS
1416318-50-7
Multi CAS
No
Molecular Formula
C11H8BrNO2
Molecular Weight
266.090000
Exact Mass
264.973840
SMILES
C1=CC2=C(C=CC(=O)N2)C=C1C(=O)CBr
InChI
InChI=1S/C11H8BrNO2/c12-6-10(14)8-1-3-9-7(5-8)2-4-11(15)13-9/h1-5H,6H2,(H,13,15)
InChIKey
XSXHELXBXPMLKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.69
TPSA
49.93
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
1.7
Consensus LogP
1.89
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.85
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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