CAS RN: 78089-99-3
(2E)-3-(DiMethylaMino)-1-(4-nitrophenyl)prop-2-en-1-one
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260126 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS78089-99-3
- Purity/Analytical Methods: >99.0%
78089-99-3 / 3-(dimethylamino)-1-(4-nitrophenyl)prop-2-en-1-one
Basic Information
CAS
78089-99-3
Multi CAS
Yes
Molecular Formula
C11H12N2O3
Molecular Weight
220.220000
Exact Mass
220.084792
InChI
InChI=1S/C11H12N2O3/c1-12(2)8-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-8H,1-2H3/b8-7+
InChIKey
LIOPOMJNIUNMRH-BQYQJAHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
60.25
TPSA
63.45
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
1.9
Consensus LogP
1.79
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-2.75
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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