CAS RN: 622386-08-7
1-PIPERAZINECARBOXYLIC ACID, 4-(5-BROMOPYRAZINYL)-, 1,1-DIMETHYLETHYL ESTER
- Product code: SSC-171332
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
622386-08-7 / tert-butyl 4-(5-bromopyrazin-2-yl)piperazine-1-carboxylate
Basic Information
CAS
622386-08-7
Multi CAS
No
Molecular Formula
BC13H19O2Rn4
Molecular Weight
343.220000
Exact Mass
342.069140
InChI
InChI=1S/C13H19BrN4O2/c1-13(2,3)20-12(19)18-6-4-17(5-7-18)11-9-15-10(14)8-16-11/h8-9H,4-7H2,1-3H3
InChIKey
BOSDHRPQGUJQLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
79.75
TPSA
58.56
LogP / Solubility
WLOGP
2.3
MLOGP
2.04
XLogP3
1.9
Consensus LogP
2.08
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.92
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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