CAS RN: 170017-73-9
1-TERT-BUTOXYCARBONYL-4-(2-NITROPHENYL)PIPERAZINE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-074631
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
170017-73-9 / tert-butyl 4-(2-nitrophenyl)piperazine-1-carboxylate
Basic Information
CAS
170017-73-9
Multi CAS
No
Molecular Formula
C15H21N3O4
Molecular Weight
307.340000
Exact Mass
307.153206
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C15H21N3O4/c1-15(2,3)22-14(19)17-10-8-16(9-11-17)12-6-4-5-7-13(12)18(20)21/h4-7H,8-11H2,1-3H3
InChIKey
GTGIZVUOLBRDAO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
83.12
TPSA
75.92
LogP / Solubility
WLOGP
2.65
MLOGP
2.35
XLogP3
2.5
Consensus LogP
2.5
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
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)
-2.71
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
2.5
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