CAS RN: 887775-50-0
1-PIPERAZINECARBOXYLIC ACID, 4-(4-PYRIDINYL)-, 1,1-DIMETHYLETHYL ESTER
- Product code: SSC-200445
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
887775-50-0 / tert-butyl 4-pyridin-4-ylpiperazine-1-carboxylate
Basic Information
CAS
887775-50-0
Multi CAS
Yes
Molecular Formula
C14H21N3O2
Molecular Weight
263.340000
Exact Mass
263.163377
InChI
InChI=1S/C14H21N3O2/c1-14(2,3)19-13(18)17-10-8-16(9-11-17)12-4-6-15-7-5-12/h4-7H,8-11H2,1-3H3
InChIKey
ZSTAKXXHQUNHGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
74.26
TPSA
45.67
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
1.6
Consensus LogP
1.88
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
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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