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CAS 82049-96-5 1-[4-(TRIFLUOROMETHOXY)PHENYL]-2-PYRROLIDINONE molecular structure lightbox
CAS RN: 82049-96-5

1-[4-(TRIFLUOROMETHOXY)PHENYL]-2-PYRROLIDINONE

  • Product code: SSC-190297
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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 82049-96-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

82049-96-5 / 1-[4-(trifluoromethoxy)phenyl]pyrrolidin-2-one

Standard CAS: 82049-96-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82049-96-5
Multi CAS
No
Molecular Formula
C11F3H10NO2
Molecular Weight
245.200000
Exact Mass
245.066363
InChI
InChI=1S/C11H10F3NO2/c12-11(13,14)17-9-5-3-8(4-6-9)15-7-1-2-10(15)16/h3-6H,1-2,7H2
InChIKey
GETZRGTWONSKGI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.71
TPSA
29.54

LogP / Solubility

WLOGP
2.71
MLOGP
2.39
XLogP3
2.5
Consensus LogP
2.53
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.29

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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