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CAS 203047-33-0 TERT-BUTYL 4-(3-NITROBENZYL)PIPERAZINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 203047-33-0

TERT-BUTYL 4-(3-NITROBENZYL)PIPERAZINE-1-CARBOXYLATE

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250620 1g In stock Inquiry
Batchno.20250912 5g In stock Inquiry
  • Product code: SSC-095613
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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, 0.1g, 0.25g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 203047-33-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Beijing Inquiry
5g >97% 5 In Stock Hong Kong Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Beijing Inquiry
10g >97% 1 In Stock Hong Kong Inquiry
25g >97% 0 Out of Stock Shanghai Inquiry

203047-33-0 / tert-butyl 4-[(3-nitrophenyl)methyl]piperazine-1-carboxylate

Standard CAS: 203047-33-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
203047-33-0
Multi CAS
No
Molecular Formula
C16H23N3O4
Molecular Weight
321.370000
Exact Mass
321.168856
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)19(21)22/h4-6,11H,7-10,12H2,1-3H3
InChIKey
HWTWAJBOXCYPAM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
86.18
TPSA
75.92

LogP / Solubility

WLOGP
2.65
MLOGP
2.34
XLogP3
2.2
Consensus LogP
2.4
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
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)
-2.8

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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