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 |
1254730-40-9 / 2-fluoro-3-methylsulfonylpyridine
Basic Information
CAS
1254730-40-9
Multi CAS
No
Molecular Formula
C6H6FNO2S
Molecular Weight
175.180000
Exact Mass
175.010328
SMILES
CS(=O)(=O)C1=C(N=CC=C1)F
InChI
InChI=1S/C6H6FNO2S/c1-11(9,10)5-3-2-4-8-6(5)7/h2-4H,1H3
InChIKey
MRWRTYBRJLQSCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
37.3
TPSA
47.03
LogP / Solubility
WLOGP
0.62
MLOGP
0.55
XLogP3
0.5
Consensus LogP
0.56
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.35
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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