CAS RN: 161957-58-0
1-(2-Bromo-3-fluorophenyl)ethanone
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-069444
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 | Shanghai | Inquiry |
161957-58-0 / 1-(2-bromo-3-fluorophenyl)ethanone
Basic Information
CAS
161957-58-0
Multi CAS
No
Molecular Formula
C8H6BrFO
Molecular Weight
217.030000
Exact Mass
215.958610
SMILES
CC(=O)C1=C(C(=CC=C1)F)Br
InChI
InChI=1S/C8H6BrFO/c1-5(11)6-3-2-4-7(10)8(6)9/h2-4H,1H3
InChIKey
WBMUEFOEEVGDNQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
44.1
TPSA
17.07
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
2.4
Consensus LogP
2.55
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
-
Ethanone, 1-(2,2-dimethyl-1,3-dioxolan-4-yl)- (9CI)
- CAS RN: 161972-09-4
- Product Code: SSC-069456
