CAS RN: 769944-73-2
3-(4-Bromophenyl)piperidine-1-carboxylic acid tert-butyl ester
- Product code: SSC-186448
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 |
769944-73-2 / tert-butyl 3-(4-bromophenyl)piperidine-1-carboxylate
Basic Information
CAS
769944-73-2
Multi CAS
Yes
Molecular Formula
BC16H22O2Rn
Molecular Weight
340.250000
Exact Mass
339.083390
InChI
InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-10-4-5-13(11-18)12-6-8-14(17)9-7-12/h6-9,13H,4-5,10-11H2,1-3H3
InChIKey
WRSHWNCUNYWQBB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
83.92
TPSA
29.54
LogP / Solubility
WLOGP
4.56
MLOGP
4.03
XLogP3
4
Consensus LogP
4.2
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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