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CAS 874594-92-0 2-CHLORO-1-(2,4-DIFLUOROPHENYL)PROPAN-1-ONE molecular structure lightbox
CAS RN: 874594-92-0

2-CHLORO-1-(2,4-DIFLUOROPHENYL)PROPAN-1-ONE

  • Product code: SSC-197447
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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: 0.25g
  • 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 874594-92-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

874594-92-0 / 2,2,2-trifluoroethyl N-pyridin-3-ylcarbamate

Standard CAS: 874594-92-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
874594-92-0
Multi CAS
Yes
Molecular Formula
C8F3H7N2O2
Molecular Weight
220.150000
Exact Mass
220.045962
InChI
InChI=1S/C8H7F3N2O2/c9-8(10,11)5-15-7(14)13-6-2-1-3-12-4-6/h1-4H,5H2,(H,13,14)
InChIKey
JENVVQWNHIPHCE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.26
TPSA
51.22

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
1.9
Consensus LogP
2.01
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
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)
-2.51

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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