CAS RN: 288251-85-4
tert-Butyl 4-(4-aMino-2-cyanophenyl)piperazine-1-carboxylate
- Product code: SSC-130600
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
288251-85-4 / tert-butyl 4-(4-amino-2-cyanophenyl)piperazine-1-carboxylate
Basic Information
CAS
288251-85-4
Multi CAS
No
Molecular Formula
C16H22N4O2
Molecular Weight
302.370000
Exact Mass
302.174276
InChI
InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)14-5-4-13(18)10-12(14)11-17/h4-5,10H,6-9,18H2,1-3H3
InChIKey
MATLRBKMCBPXPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.59
TPSA
82.59
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
1.7
Consensus LogP
1.95
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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![CAS 288259-39-2 1H-Thieno[3,4-d]iMidazole-4-pentanaMide, N-(5-aMinopentyl)hexahydro-2-oxo-, (3aS,4S,6aR)-, Mono(trifluoroacetate) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/288259-39-2.png)