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CAS 1820641-72-2 1-(3-bromo-5-fluoropyridin-2-yl)ethanone molecular structure lightbox
CAS RN: 1820641-72-2

1-(3-bromo-5-fluoropyridin-2-yl)ethanone

  • Product code: SSC-082850
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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 1820641-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1820641-72-2 / 1-(3-bromo-5-fluoro-2-pyridinyl)ethanone

Standard CAS: 1820641-72-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820641-72-2
Multi CAS
No
Molecular Formula
C7H5BrFNO
Molecular Weight
218.020000
Exact Mass
216.953850
SMILES
CC(=O)C1=C(C=C(C=N1)F)Br
InChI
InChI=1S/C7H5BrFNO/c1-4(11)7-6(8)2-5(9)3-10-7/h2-3H,1H3
InChIKey
WOIYJAQZUWFJGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.9
TPSA
29.96

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
1.7
Consensus LogP
1.94
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-2.5

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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