CAS RN: 1221793-60-7
3-Bromo-5-fluoropyridine 1-oxide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251222 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1221793-60-7
- Purity/Analytical Methods: >99.0%
1221793-60-7 / 3-bromo-5-fluoro-1-oxidopyridin-1-ium
Basic Information
CAS
1221793-60-7
Multi CAS
No
Molecular Formula
C5H3BrFNO
Molecular Weight
191.990000
Exact Mass
190.938200
SMILES
C1=C(C=[N+](C=C1Br)[O-])F
InChI
InChI=1S/C5H3BrFNO/c6-4-1-5(7)3-8(9)2-4/h1-3H
InChIKey
TUZIFJRCUWEXGP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
33.06
TPSA
26.94
LogP / Solubility
WLOGP
1.22
MLOGP
1.07
XLogP3
0.6
Consensus LogP
0.96
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.92
Class (SILICOS-IT)
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)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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