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CAS 582-73-0 4,4,4-TRIFLUORO-1-PYRIDIN-3-YLBUTANE-1,3-DIONE molecular structure lightbox
CAS RN: 582-73-0

4,4,4-TRIFLUORO-1-PYRIDIN-3-YLBUTANE-1,3-DIONE

  • Product code: SSC-166450
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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: ＞97%
  • 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 582-73-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

582-73-0 / 4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione

Standard CAS: 582-73-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
582-73-0
Multi CAS
Yes
Molecular Formula
C9F3H6NO2
Molecular Weight
217.140000
Exact Mass
217.035063
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)4-7(14)6-2-1-3-13-5-6/h1-3,5H,4H2
InChIKey
MXVYPMBHALRMDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
44.25
TPSA
47.03

LogP / Solubility

WLOGP
1.79
MLOGP
1.57
XLogP3
1.4
Consensus LogP
1.59
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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