CAS RN: 1111637-74-1
1-(5-Bromo-2-fluoropyridin-3-yl)ethanone
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-012020
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 | Shenzhen | Inquiry |
1111637-74-1 / 1-(5-bromo-2-fluoro-3-pyridinyl)ethanone
1-(5-Bromo-2-fluoropyridin-3-yl)ethan-1-one | DTXSID30653947 | RefChem:426240
Basic Information
CAS
1111637-74-1
Multi CAS
No
Molecular Formula
C7H5BrFNO
Molecular Weight
218.020000
Exact Mass
216.953850
SMILES
CC(=O)C1=C(N=CC(=C1)Br)F
InChI
InChI=1S/C7H5BrFNO/c1-4(11)6-2-5(8)3-10-7(6)9/h2-3H,1H3
InChIKey
NTEVXGZFBVJCAP-UHFFFAOYSA-N
Synonyms
1-(5-Bromo-2-fluoropyridin-3-yl)ethan-1-one
DTXSID30653947
RefChem:426240
DTXCID90604697
1-(5-Bromo-2-fluoropyridin-3-yl)ethanone
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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