CAS RN: 2102412-10-0
benzyl 3-fluoro-4,4-dihydroxypiperidine-1-carboxylate
- Product code: SSC-100044
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 | Shenzhen | Inquiry |
2102412-10-0 / benzyl 3-fluoro-4,4-dihydroxypiperidine-1-carboxylate
Basic Information
CAS
2102412-10-0
Multi CAS
No
Molecular Formula
C13H16FNO4
Molecular Weight
269.270000
Exact Mass
269.106336
SMILES
C1CN(CC(C1(O)O)F)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C13H16FNO4/c14-11-8-15(7-6-13(11,17)18)12(16)19-9-10-4-2-1-3-5-10/h1-5,11,17-18H,6-9H2
InChIKey
KRNXUZSSOHLDKH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.88
TPSA
70
LogP / Solubility
WLOGP
1.05
MLOGP
0.93
XLogP3
0.8
Consensus LogP
0.93
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.62
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
2
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