CAS RN: 1116229-11-8
1-(4-(3-Methoxy-4-nitrophenyl)piperazin-1-yl)ethanone
- Product code: SSC-012243
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1116229-11-8 / 1-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
RefChem:424321 | 1-(4-(3-Methoxy-4-nitrophenyl)piperazin-1-YL) ethanone | 810-463-8
Basic Information
CAS
1116229-11-8
Multi CAS
Yes
Molecular Formula
C13H17N3O4
Molecular Weight
279.290000
Exact Mass
279.121906
SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C13H17N3O4/c1-10(17)14-5-7-15(8-6-14)11-3-4-12(16(18)19)13(9-11)20-2/h3-4,9H,5-8H2,1-2H3
InChIKey
GUTDYFMBYFDQBU-UHFFFAOYSA-N
Synonyms
RefChem:424321
1-(4-(3-Methoxy-4-nitrophenyl)piperazin-1-YL) ethanone
810-463-8
1-(4-(3-methoxy-4-nitrophenyl)piperazin-1-yl)ethanone
1-[4-(3-Methoxy-4-nitrophenyl)piperazin-1-yl]ethan-1-one
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
74.12
TPSA
75.92
LogP / Solubility
WLOGP
1.27
MLOGP
1.13
XLogP3
1.1
Consensus LogP
1.17
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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