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CAS 944904-58-9 1-(6-TrifluoroMethyl-pyridin-2-yl)-ethanone molecular structure lightbox
CAS RN: 944904-58-9

1-(6-TrifluoroMethyl-pyridin-2-yl)-ethanone

  • Product code: SSC-209501
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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 944904-58-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

944904-58-9 / 1-[6-(trifluoromethyl)-2-pyridinyl]ethanone

Standard CAS: 944904-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
944904-58-9
Multi CAS
No
Molecular Formula
C8F3H6NO
Molecular Weight
189.130000
Exact Mass
189.040148
InChI
InChI=1S/C8H6F3NO/c1-5(13)6-3-2-4-7(12-6)8(9,10)11/h2-4H,1H3
InChIKey
ROKPMZALLPKDMB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.24
TPSA
29.96

LogP / Solubility

WLOGP
2.3
MLOGP
2.03
XLogP3
1.8
Consensus LogP
2.04
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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)
-2.24

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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