CAS RN: 431062-00-9
(2R,5S)-tert-butyl 4-benzyl-2,5-diMethylpiperazine-1-carboxylate
- Product code: SSC-151401
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 | Hong Kong | Inquiry |
431062-00-9 / tert-butyl 4-benzyl-2,5-dimethylpiperazine-1-carboxylate
Basic Information
CAS
431062-00-9
Multi CAS
Yes
Molecular Formula
C18H28N2O2
Molecular Weight
304.400000
Exact Mass
304.215078
InChI
InChI=1S/C18H28N2O2/c1-14-12-20(17(21)22-18(3,4)5)15(2)11-19(14)13-16-9-7-6-8-10-16/h6-10,14-15H,11-13H2,1-5H3/t14-,15+/m0/s1
InChIKey
XKSYUMRCBPYFNT-LSDHHAIUSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
88.72
TPSA
32.78
LogP / Solubility
WLOGP
3.52
MLOGP
3.11
XLogP3
3.3
Consensus LogP
3.31
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly 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)
-2.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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