CAS RN: 301672-88-8
4-(3-Methyl-4-nitro-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
- Product code: SSC-133868
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
301672-88-8 / tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate
Basic Information
CAS
301672-88-8
Multi CAS
No
Molecular Formula
C16H23N3O4
Molecular Weight
321.370000
Exact Mass
321.168856
InChI
InChI=1S/C16H23N3O4/c1-12-11-13(5-6-14(12)19(21)22)17-7-9-18(10-8-17)15(20)23-16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKey
DJXLXFWWETVERO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
87.85
TPSA
75.92
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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)
-2.58
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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