CAS RN: 1239596-53-2
1-benzyl-3,3-difluoropiperidin-4-ol
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-027600
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 |
1239596-53-2 / 1-benzyl-3,3-difluoropiperidin-4-ol
Basic Information
CAS
1239596-53-2
Multi CAS
No
Molecular Formula
C12H15F2NO
Molecular Weight
227.250000
Exact Mass
227.112170
SMILES
C1CN(CC(C1O)(F)F)CC2=CC=CC=C2
InChI
InChI=1S/C12H15F2NO/c13-12(14)9-15(7-6-11(12)16)8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2
InChIKey
GQTXKSUYTZFNET-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.29
TPSA
23.47
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
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)
-2.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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