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CAS 94363-57-2 2-Pyrrolidinone, 1-(trifluoroacetyl)- (9CI) molecular structure lightbox
CAS RN: 94363-57-2

2-Pyrrolidinone, 1-(trifluoroacetyl)- (9CI)

  • Product code: SSC-209085
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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 94363-57-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

94363-57-2 / 1-(2,2,2-trifluoroacetyl)pyrrolidin-2-one

Standard CAS: 94363-57-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94363-57-2
Multi CAS
No
Molecular Formula
C6F3H6NO2
Molecular Weight
181.110000
Exact Mass
181.035063
InChI
InChI=1S/C6H6F3NO2/c7-6(8,9)5(12)10-3-1-2-4(10)11/h1-3H2
InChIKey
FQHOKIFYABLFQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
H-bond acceptors
2
Molar refractivity
32.01
TPSA
37.38

LogP / Solubility

WLOGP
0.7
MLOGP
0.61
XLogP3
1.1
Consensus LogP
0.8
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.55
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
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)
-3.33

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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