CAS RN: 401567-96-2
4-BROMO-1-(PIPERAZIN-1-YL)ISOQUINOLINE
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.20260204 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS401567-96-2
- Purity/Analytical Methods: >99.0%
401567-96-2 / 4-bromo-1-piperazin-1-ylisoquinoline
Basic Information
CAS
401567-96-2
Multi CAS
No
Molecular Formula
BC13H14Rn3
Molecular Weight
292.170000
Exact Mass
291.037110
InChI
InChI=1S/C13H14BrN3/c14-12-9-16-13(17-7-5-15-6-8-17)11-4-2-1-3-10(11)12/h1-4,9,15H,5-8H2
InChIKey
OCIYHIDIWCIADH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.53
TPSA
28.16
LogP / Solubility
WLOGP
2.41
MLOGP
2.13
XLogP3
2.6
Consensus LogP
2.38
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79
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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