CAS RN: 1416439-88-7
1-(7-broMoquinolin-4-yl)ethanone
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.20251122 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1416439-88-7
- Purity/Analytical Methods: >99.0%
1416439-88-7 / 1-(7-bromoquinolin-4-yl)ethanone
Basic Information
CAS
1416439-88-7
Multi CAS
No
Molecular Formula
C11H8BrNO
Molecular Weight
250.090000
Exact Mass
248.978930
SMILES
CC(=O)C1=C2C=CC(=CC2=NC=C1)Br
InChI
InChI=1S/C11H8BrNO/c1-7(14)9-4-5-13-11-6-8(12)2-3-10(9)11/h2-6H,1H3
InChIKey
FHXXHGSCUIJZJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.45
TPSA
29.96
LogP / Solubility
WLOGP
3.2
MLOGP
2.82
XLogP3
2.7
Consensus LogP
2.91
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly 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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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