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CAS 259808-63-4 4-(4-BROMO-BENZENESULFONYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 259808-63-4

4-(4-BROMO-BENZENESULFONYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251213 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-122759
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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: 5g
  • 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 259808-63-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

259808-63-4 / tert-butyl 4-(4-bromophenyl)sulfonylpiperazine-1-carboxylate

Standard CAS: 259808-63-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
259808-63-4
Multi CAS
No
Molecular Formula
C15H21BrN2O4S
Molecular Weight
405.300000
Exact Mass
404.040540
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H21BrN2O4S/c1-15(2,3)22-14(19)17-8-10-18(11-9-17)23(20,21)13-6-4-12(16)5-7-13/h4-7H,8-11H2,1-3H3
InChIKey
AQKVPXFKSGCQHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
90.71
TPSA
66.92

LogP / Solubility

WLOGP
2.69
MLOGP
2.39
XLogP3
2.4
Consensus LogP
2.49
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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
Yes
Log Kp (skin permeation)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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