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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
1280786-87-9 / 1-(3-bromo-5-chlorophenyl)piperidine
Basic Information
CAS
1280786-87-9
Multi CAS
No
Molecular Formula
C11H13BrClN
Molecular Weight
274.580000
Exact Mass
272.991990
SMILES
C1CCN(CC1)C2=CC(=CC(=C2)Br)Cl
InChI
InChI=1S/C11H13BrClN/c12-9-6-10(13)8-11(7-9)14-4-2-1-3-5-14/h6-8H,1-5H2
InChIKey
JRGSJFFPGIXUKX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
65.22
TPSA
3.24
LogP / Solubility
WLOGP
4.09
MLOGP
3.61
XLogP3
4.2
Consensus LogP
3.97
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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