CAS RN: 1383968-84-0
TERT-BUTYL 4-(4-BROMO-2-NITROPHENYLAMINO) PIPERIDINE-1-CARBOXYLATE
- Product code: SSC-048312
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 | Shenzhen | Inquiry |
1383968-84-0 / tert-butyl 4-(4-bromo-2-nitroanilino)piperidine-1-carboxylate
Basic Information
CAS
1383968-84-0
Multi CAS
No
Molecular Formula
C16H22BrN3O4
Molecular Weight
400.270000
Exact Mass
399.079370
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)NC2=C(C=C(C=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(21)19-8-6-12(7-9-19)18-13-5-4-11(17)10-14(13)20(22)23/h4-5,10,12,18H,6-9H2,1-3H3
InChIKey
RRLWAYVISDZNSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
95.25
TPSA
84.71
LogP / Solubility
WLOGP
4.17
MLOGP
3.69
XLogP3
4.4
Consensus LogP
4.09
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.08
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 1383982-64-6 Dispiro[cyclohexane-1,2′-[2H]indene-1′(3’H),2”-[2H]iMidazol]-4”-aMine, 4-Methoxy-5”-Methyl-6′-[5-(1-propyn-1-yl)-3-pyridinyl]-, (1α,1’R,4β)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1383982-64-6.gif)
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