CAS RN: 500576-33-0
1-(4-bromophenyl)-2-(methylsulfonyl)-1-ethanone
- Product code: SSC-156376
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
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 | ≥95% | 0 Out of Stock | Beijing | Inquiry |
500576-33-0 / 1-(4-bromophenyl)-2-methylsulfonylethanone
Basic Information
CAS
500576-33-0
Multi CAS
Yes
Molecular Formula
C9H9BRO3S
Molecular Weight
277.140000
Exact Mass
275.945580
InChI
InChI=1S/C9H9BrO3S/c1-14(12,13)6-9(11)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKey
OALVETULMCTXQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
58.18
TPSA
51.21
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.7
Consensus LogP
1.62
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.21
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)
-3.22
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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