CAS RN: 205264-33-1
Tert-Butyl4-(Isoquinolin-1-Yl)Piperazine-1-Carboxylate
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.20251021 | 250mg / 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS205264-33-1
- Purity/Analytical Methods: >99.0%
205264-33-1 / tert-butyl 4-isoquinolin-1-ylpiperazine-1-carboxylate
Basic Information
CAS
205264-33-1
Multi CAS
No
Molecular Formula
C18H23N3O2
Molecular Weight
313.400000
Exact Mass
313.179027
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=CC3=CC=CC=C32
InChI
InChI=1S/C18H23N3O2/c1-18(2,3)23-17(22)21-12-10-20(11-13-21)16-15-7-5-4-6-14(15)8-9-19-16/h4-9H,10-13H2,1-3H3
InChIKey
WVMXGIDINZEYFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
91.76
TPSA
45.67
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.2
Consensus LogP
3.13
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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