CAS RN: 91416-08-9
6-Bromo-4-(trifluoromethyl)pyridin-2(1H)-one
- Product code: SSC-204456
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
91416-08-9 / 6-bromo-4-(trifluoromethyl)-1H-pyridin-2-one
Basic Information
CAS
91416-08-9
Multi CAS
No
Molecular Formula
BC6H3NORf3
Molecular Weight
241.990000
Exact Mass
240.935010
InChI
InChI=1S/C6H3BrF3NO/c7-4-1-3(6(8,9)10)2-5(12)11-4/h1-2H,(H,11,12)
InChIKey
HEJJLKHHMBHKOX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.76
TPSA
32.86
LogP / Solubility
WLOGP
2.16
MLOGP
1.9
XLogP3
1.5
Consensus LogP
1.85
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.02
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)
-2.67
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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