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CAS 941869-85-8 6-Bromo-2-piperazin-1-yl-1,3-benzothiazole molecular structure lightbox
CAS RN: 941869-85-8

6-Bromo-2-piperazin-1-yl-1,3-benzothiazole

  • Product code: SSC-208747
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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 941869-85-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

941869-85-8 / 6-bromo-2-piperazin-1-yl-1,3-benzothiazole

Standard CAS: 941869-85-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
941869-85-8
Multi CAS
No
Molecular Formula
BC11H12Rn3S
Molecular Weight
298.200000
Exact Mass
296.993530
InChI
InChI=1S/C11H12BrN3S/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2
InChIKey
OHRJQQRXIZWXMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.4
TPSA
28.16

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.9
Consensus LogP
2.52
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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