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CAS 147539-23-9 4-(6-CHLORO-5-NITRO-4-PYRIMIDINYL)-1-PIPERAZINECARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER molecular structure lightbox
CAS RN: 147539-23-9

4-(6-CHLORO-5-NITRO-4-PYRIMIDINYL)-1-PIPERAZINECARBOXYLIC ACID 1,1-DIMETHYLETHYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251227 50mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-058143
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 147539-23-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

147539-23-9 / tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate

Standard CAS: 147539-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147539-23-9
Multi CAS
No
Molecular Formula
C13H18ClN5O4
Molecular Weight
343.760000
Exact Mass
343.104732
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C(=NC=N2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H18ClN5O4/c1-13(2,3)23-12(20)18-6-4-17(5-7-18)11-9(19(21)22)10(14)15-8-16-11/h8H,4-7H2,1-3H3
InChIKey
SIEVKGIBOLXNCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
7
Molar refractivity
83.72
TPSA
101.7

LogP / Solubility

WLOGP
2.1
MLOGP
1.86
XLogP3
2.1
Consensus LogP
2.02
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly 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)
-3.33

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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