CAS RN: 62088-12-4
4-(4-NITRO-PHENYL)-3-OXO-BUTYRIC ACID ETHYL ESTER
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.20250315 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS62088-12-4
- Purity/Analytical Methods: >99.0%
62088-12-4 / ethyl 4-(4-nitrophenyl)-3-oxobutanoate
Basic Information
CAS
62088-12-4
Multi CAS
No
Molecular Formula
C12H13NO5
Molecular Weight
251.230000
Exact Mass
251.079373
InChI
InChI=1S/C12H13NO5/c1-2-18-12(15)8-11(14)7-9-3-5-10(6-4-9)13(16)17/h3-6H,2,7-8H2,1H3
InChIKey
UUTYXRRHMODSGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
63.06
TPSA
86.51
LogP / Solubility
WLOGP
1.66
MLOGP
1.47
XLogP3
1.8
Consensus LogP
1.64
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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