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CAS 2097800-30-9 2-(Trifluoroacetyl)thiazole Monohydrate molecular structure lightbox
CAS RN: 2097800-30-9

2-(Trifluoroacetyl)thiazole Monohydrate

  • Product code: SSC-099581
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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: 0.1g, 0.25g, 1g, 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 2097800-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

2097800-30-9 / 2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethanone;hydrate

Standard CAS: 2097800-30-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2097800-30-9
Multi CAS
No
Molecular Formula
C5H4F3NO2S
Molecular Weight
199.150000
Exact Mass
198.991484
SMILES
C1=CSC(=N1)C(=O)C(F)(F)F.O
InChI
InChI=1S/C5H2F3NOS.H2O/c6-5(7,8)3(10)4-9-1-2-11-4;/h1-2H;1H2
InChIKey
BFMGOKLDOQZYEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.11
TPSA
61.46

LogP / Solubility

WLOGP
1.06
MLOGP
0.94
XLogP3
1.06
Consensus LogP
1.02
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.18

Drug-likeness / Medicinal Chemistry

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

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