CAS RN: 30625-98-0
(E)-4-(4-nitrophenyl)but-3-en-2-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.20250310 | 200mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS30625-98-0
- Purity/Analytical Methods: >99.0%
30625-98-0 / 4-(4-nitrophenyl)but-3-en-2-one
Basic Information
CAS
30625-98-0
Multi CAS
Yes
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
InChI
InChI=1S/C10H9NO3/c1-8(12)2-3-9-4-6-10(7-5-9)11(13)14/h2-7H,1H3
InChIKey
KMCRQJMZUHNLKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.81
TPSA
60.21
LogP / Solubility
WLOGP
2.2
MLOGP
1.93
XLogP3
1.7
Consensus LogP
1.94
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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