CAS RN: 1354951-86-2
4-(2-aminoethyl)-1lambda6-thiane-1,1-dione hydrochloride
- Product code: SSC-043951
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 | Shenzhen | Inquiry |
1354951-86-2 / 2-(1,1-dioxothian-4-yl)ethanamine;hydrochloride
Basic Information
CAS
1354951-86-2
Multi CAS
No
Molecular Formula
C7H16ClNO2S
Molecular Weight
213.730000
Exact Mass
213.059028
SMILES
C1CS(=O)(=O)CCC1CCN.Cl
InChI
InChI=1S/C7H15NO2S.ClH/c8-4-1-7-2-5-11(9,10)6-3-7;/h7H,1-6,8H2;1H
InChIKey
BKYZAPVJDNRLAV-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
52.3
TPSA
60.16
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
0.58
Consensus LogP
0.56
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
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)
-3.61
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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