CAS RN: 1439818-89-9
1-(4-Ethynylphenyl)sulfonylpiperazine hydrochloride
- Product code: SSC-055218
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: 0.5g
- 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 |
|---|---|---|---|---|
| 0.5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1439818-89-9 / 1-(4-ethynylphenyl)sulfonylpiperazine;hydrochloride
Basic Information
CAS
1439818-89-9
Multi CAS
No
Molecular Formula
C12H15ClN2O2S
Molecular Weight
286.780000
Exact Mass
286.054277
SMILES
C#CC1=CC=C(C=C1)S(=O)(=O)N2CCNCC2.Cl
InChI
InChI=1S/C12H14N2O2S.ClH/c1-2-11-3-5-12(6-4-11)17(15,16)14-9-7-13-8-10-14;/h1,3-6,13H,7-10H2;1H
InChIKey
AFOATJMBRHOOPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.25
TPSA
49.41
LogP / Solubility
WLOGP
0.68
MLOGP
0.61
XLogP3
0.68
Consensus LogP
0.66
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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)
-3.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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