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 |
342013-82-5 / (5-bromo-3-pyridinyl)-piperidin-1-ylmethanone
Basic Information
CAS
342013-82-5
Multi CAS
No
Molecular Formula
BC11H13ORn2
Molecular Weight
269.140000
Exact Mass
268.021130
InChI
InChI=1S/C11H13BrN2O/c12-10-6-9(7-13-8-10)11(15)14-4-2-1-3-5-14/h6-8H,1-5H2
InChIKey
MOXWABQBCINGQU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
61.69
TPSA
33.2
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
1.8
Consensus LogP
2.15
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-2.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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