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CAS 1361893-62-0 5-Bromo-3-fluoro-2-(trifluoromethoxy)pyridine molecular structure lightbox
CAS RN: 1361893-62-0

5-Bromo-3-fluoro-2-(trifluoromethoxy)pyridine

  • Product code: SSC-045129
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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 1361893-62-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1361893-62-0 / 5-bromo-3-fluoro-2-(trifluoromethoxy)pyridine

Standard CAS: 1361893-62-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1361893-62-0
Multi CAS
No
Molecular Formula
C6H2BrF4NO
Molecular Weight
259.980000
Exact Mass
258.925590
SMILES
C1=C(C=NC(=C1F)OC(F)(F)F)Br
InChI
InChI=1S/C6H2BrF4NO/c7-3-1-4(8)5(12-2-3)13-6(9,10)11/h1-2H
InChIKey
YSTFAASXGKFLQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.58
TPSA
22.12

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
3.2
Consensus LogP
2.87
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
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)
-2.26

Drug-likeness / Medicinal Chemistry

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

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