CAS RN: 1172955-30-4
2-Piperazin-1-yl-1-thiophen-2-yl-ethanone hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260503 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1172955-30-4
- Purity/Analytical Methods: >99.0%
1172955-30-4 / 2-piperazin-1-yl-1-thiophen-2-ylethanone;hydrochloride
DTXSID90656393 | 2-(Piperazin-1-yl)-1-(thiophen-2-yl)ethan-1-one--hydrogen chloride (1/1) | RefChem:254607
Basic Information
CAS
1172955-30-4
Multi CAS
No
Molecular Formula
C10H15ClN2OS
Molecular Weight
246.760000
Exact Mass
246.059362
SMILES
C1CN(CCN1)CC(=O)C2=CC=CS2.Cl
InChI
InChI=1S/C10H14N2OS.ClH/c13-9(10-2-1-7-14-10)8-12-5-3-11-4-6-12;/h1-2,7,11H,3-6,8H2;1H
InChIKey
NQBWWFJPSFBRFR-UHFFFAOYSA-N
Synonyms
DTXSID90656393
2-(Piperazin-1-yl)-1-(thiophen-2-yl)ethan-1-one--hydrogen chloride (1/1)
RefChem:254607
DTXCID90607143
2-Piperazin-1-yl-1-thiophen-2-yl-ethanone hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.21
TPSA
32.34
LogP / Solubility
WLOGP
1.26
MLOGP
1.11
XLogP3
1.26
Consensus LogP
1.21
Log S (ESOL)
-2.21
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
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)
-3.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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