![CAS 1216110-40-5 3-[(Methylsulfonyl)Methyl]piperidine hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB42598763.gif)
CAS RN: 1216110-40-5
3-[(Methylsulfonyl)Methyl]piperidine hydrochloride
- Product code: SSC-024199
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1216110-40-5 / 3-(methylsulfonylmethyl)piperidine;hydrochloride
Basic Information
CAS
1216110-40-5
Multi CAS
No
Molecular Formula
C7H16ClNO2S
Molecular Weight
213.730000
Exact Mass
213.059028
SMILES
CS(=O)(=O)CC1CCCNC1.Cl
InChI
InChI=1S/C7H15NO2S.ClH/c1-11(9,10)6-7-3-2-4-8-5-7;/h7-8H,2-6H2,1H3;1H
InChIKey
IKBLOLUPTLXODX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.55
TPSA
46.17
LogP / Solubility
WLOGP
0.45
MLOGP
0.4
XLogP3
0.45
Consensus LogP
0.43
Log S (ESOL)
-1.32
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
Class (SILICOS-IT)
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)
-3.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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