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CAS RN: 1433849-53-6
tert-butyl (S)-3-methyl-4-(6-nitropyridin-3-yl)piperazine-1-carboxylate
- Product code: SSC-054761
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 |
1433849-53-6 / tert-butyl (3S)-3-methyl-4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
Basic Information
CAS
1433849-53-6
Multi CAS
No
Molecular Formula
C15H22N4O4
Molecular Weight
322.360000
Exact Mass
322.164105
SMILES
C[C@H]1CN(CCN1C2=CN=C(C=C2)[N+](=O)[O-])C(=O)OC(C)(C)C
InChI
InChI=1S/C15H22N4O4/c1-11-10-17(14(20)23-15(2,3)4)7-8-18(11)12-5-6-13(16-9-12)19(21)22/h5-6,9,11H,7-8,10H2,1-4H3/t11-/m0/s1
InChIKey
JJXVPQLHSUHZBA-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
85.51
TPSA
88.81
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-2.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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- Purity/Analytical method: >99.0%
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![CAS 1433854-85-3 tert-butyl (3S)-4-{6-[(5-chloro-2-methoxypyridin-3-yl)amino]pyridin-3-yl}-3-methylpiperazine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1433854-85-3.gif)
