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CAS 51550-10-8 2(3H)-Benzothiazolone,5-(trifluoromethyl)-(9CI) molecular structure lightbox
CAS RN: 51550-10-8

2(3H)-Benzothiazolone,5-(trifluoromethyl)-(9CI)

  • Product code: SSC-158448
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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: ≥97%
  • 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 51550-10-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

51550-10-8 / 5-(trifluoromethyl)-3H-1,3-benzothiazol-2-one

Standard CAS: 51550-10-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51550-10-8
Multi CAS
No
Molecular Formula
C8F3H4NOS
Molecular Weight
219.190000
Exact Mass
218.996569
InChI
InChI=1S/C8H4F3NOS/c9-8(10,11)4-1-2-6-5(3-4)12-7(13)14-6/h1-3H,(H,12,13)
InChIKey
GQCXVFULKHJLAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.45
TPSA
32.86

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

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

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