CAS RN: 1858215-94-7
(5-Fluoro-6-methylpyridin-3-yl)boronic acid
- Product code: SSC-086033
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 |
1858215-94-7 / (5-fluoro-6-methyl-3-pyridinyl)boronic acid
Basic Information
CAS
1858215-94-7
Multi CAS
No
Molecular Formula
C6H7BFNO2
Molecular Weight
154.940000
Exact Mass
155.055387
SMILES
B(C1=CC(=C(N=C1)C)F)(O)O
InChI
InChI=1S/C6H7BFNO2/c1-4-6(8)2-5(3-9-4)7(10)11/h2-3,10-11H,1H3
InChIKey
RLFWFKJSNCHEJS-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
H-bond donors
2
Molar refractivity
38.76
TPSA
53.35
LogP / Solubility
WLOGP
-0.79
MLOGP
-0.7
XLogP3
-0.79
Consensus LogP
-0.76
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-0.26
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.13
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.23
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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