CAS RN: 2094893-05-5
2-Piperazinone, 1-(5-methyl-2-furanyl)-4-(1-oxo-2-propen-1-yl)-
- Product code: SSC-099251
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2094893-05-5 / 1-(5-methylfuran-2-yl)-4-prop-2-enoylpiperazin-2-one
Basic Information
CAS
2094893-05-5
Multi CAS
No
Molecular Formula
C12H14N2O3
Molecular Weight
234.250000
Exact Mass
234.100442
SMILES
CC1=CC=C(O1)N2CCN(CC2=O)C(=O)C=C
InChI
InChI=1S/C12H14N2O3/c1-3-10(15)13-6-7-14(11(16)8-13)12-5-4-9(2)17-12/h3-5H,1,6-8H2,2H3
InChIKey
KYXPDOMFYBFXKO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.58
TPSA
53.76
LogP / Solubility
WLOGP
0.95
MLOGP
0.84
XLogP3
1
Consensus LogP
0.93
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-3.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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