CAS RN: 65894-76-0
1-Phenyl-1,2-propanedione-2-(O-ethoxycarboxy)oxime
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.20251219 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS65894-76-0
- Purity/Analytical Methods: >99.0%
65894-76-0 / ethyl [(1-oxo-1-phenylpropan-2-ylidene)amino] carbonate
Basic Information
CAS
65894-76-0
Multi CAS
Yes
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
InChI
InChI=1S/C12H13NO4/c1-3-16-12(15)17-13-9(2)11(14)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/b13-9+
InChIKey
YDMWUMUNUXUYKT-UKTHLTGXSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
61.99
TPSA
64.96
LogP / Solubility
WLOGP
2.42
MLOGP
2.13
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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