CAS RN: 54415-44-0
1-(isoquinolin-5-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.20250330 | 100mg / 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS54415-44-0
- Purity/Analytical Methods: >99.0%
54415-44-0 / 1-isoquinolin-7-ylethanone
Basic Information
CAS
54415-44-0
Multi CAS
Yes
Molecular Formula
C11H9NO
Molecular Weight
171.190000
Exact Mass
171.068414
InChI
InChI=1S/C11H9NO/c1-8(13)10-4-2-3-9-7-12-6-5-11(9)10/h2-7H,1H3
InChIKey
NPBRCLXBIDDEHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
51.75
TPSA
29.96
LogP / Solubility
WLOGP
2.44
MLOGP
2.14
XLogP3
1.9
Consensus LogP
2.16
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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