CAS RN: 1704068-71-2
(3,4-difluoro-5-(4-hydroxypiperidin-1-yl)phenyl)boronic acid
- Product code: SSC-074962
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 | Shanghai | Inquiry |
1704068-71-2 / [3,4-difluoro-5-(4-hydroxypiperidin-1-yl)phenyl]boronic acid
Basic Information
CAS
1704068-71-2
Multi CAS
No
Molecular Formula
C11H14BF2NO3
Molecular Weight
257.040000
Exact Mass
257.103480
SMILES
B(C1=CC(=C(C(=C1)F)F)N2CCC(CC2)O)(O)O
InChI
InChI=1S/C11H14BF2NO3/c13-9-5-7(12(17)18)6-10(11(9)14)15-3-1-8(16)2-4-15/h5-6,8,16-18H,1-4H2
InChIKey
RLDPHWWYDLAXAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
63.64
TPSA
63.93
LogP / Solubility
WLOGP
-0.39
MLOGP
-0.34
XLogP3
-0.39
Consensus LogP
-0.37
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
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)
-4.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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