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CAS 1564873-16-0 2,2-Diethoxy-1-(3-fluoro-4-pyridinyl)ethanone molecular structure lightbox
CAS RN: 1564873-16-0

2,2-Diethoxy-1-(3-fluoro-4-pyridinyl)ethanone

  • Product code: SSC-065473
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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 1564873-16-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1564873-16-0 / 2,2-diethoxy-1-(3-fluoro-4-pyridinyl)ethanone

Standard CAS: 1564873-16-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1564873-16-0
Multi CAS
No
Molecular Formula
C11H14FNO3
Molecular Weight
227.230000
Exact Mass
227.095771
SMILES
CCOC(C(=O)C1=C(C=NC=C1)F)OCC
InChI
InChI=1S/C11H14FNO3/c1-3-15-11(16-4-2)10(14)8-5-6-13-7-9(8)12/h5-7,11H,3-4H2,1-2H3
InChIKey
HZQABTSSVDXBLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
55.57
TPSA
48.42

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
1.2
Consensus LogP
1.53
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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)
-2.83

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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