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CAS 1347759-13-0 1-(2,4,6-trichloropyridin-3-yl)ethanone molecular structure lightbox
CAS RN: 1347759-13-0

1-(2,4,6-trichloropyridin-3-yl)ethanone

  • Product code: SSC-042675
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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 1347759-13-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1347759-13-0 / 1-(2,4,6-trichloro-3-pyridinyl)ethanone

Standard CAS: 1347759-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1347759-13-0
Multi CAS
No
Molecular Formula
C7H4Cl3NO
Molecular Weight
224.500000
Exact Mass
222.935847
SMILES
CC(=O)C1=C(N=C(C=C1Cl)Cl)Cl
InChI
InChI=1S/C7H4Cl3NO/c1-3(12)6-4(8)2-5(9)11-7(6)10/h2H,1H3
InChIKey
YEBBCAXAPQQICH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.27
TPSA
29.96

LogP / Solubility

WLOGP
3.24
MLOGP
2.86
XLogP3
3.1
Consensus LogP
3.07
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-1.79

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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