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CAS RN: 1351997-55-1
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(methylsulfonyl)pyridine
- Product code: SSC-043149
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 | Hong Kong | Inquiry |
1351997-55-1 / 3-fluoro-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Basic Information
CAS
1351997-55-1
Multi CAS
No
Molecular Formula
C12H17BFNO4S
Molecular Weight
301.150000
Exact Mass
301.095538
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(N=C2)S(=O)(=O)C)F
InChI
InChI=1S/C12H17BFNO4S/c1-11(2)12(3,4)19-13(18-11)8-6-9(14)10(15-7-8)20(5,16)17/h6-7H,1-5H3
InChIKey
KVAQSAHEDYCSHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
73.02
TPSA
65.49
LogP / Solubility
WLOGP
0.92
MLOGP
0.82
XLogP3
0.92
Consensus LogP
0.89
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-3.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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