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Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g, 10g
- Available purity: ≥97%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥97% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | ≥97% | 5 In Stock | Hong Kong | Inquiry |
| 1g | ≥97% | 3 In Stock | Hong Kong | Inquiry |
| 5g | ≥97% | 3 In Stock | Shenzhen | Inquiry |
| 10g | ≥97% | 3 In Stock | Shanghai | Inquiry |
1353976-07-4 / 3-(bromomethyl)piperidine;hydrochloride
Basic Information
CAS
1353976-07-4
Multi CAS
No
Molecular Formula
C6H13BrClN
Molecular Weight
214.530000
Exact Mass
212.991990
SMILES
C1CC(CNC1)CBr.Cl
InChI
InChI=1S/C6H12BrN.ClH/c7-4-6-2-1-3-8-5-6;/h6,8H,1-5H2;1H
InChIKey
MPWJVOIHKVBVED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.64
TPSA
12.03
LogP / Solubility
WLOGP
1.8
MLOGP
1.59
XLogP3
1.8
Consensus LogP
1.73
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 1353978-12-7 4-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-2-Methyl-piperazine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1353978-12-7.gif)