CAS RN: 58752-01-5
Ethanone, 1-(3-methyl-4-isoxazolyl)- (9CI)
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.20251126 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS58752-01-5
- Purity/Analytical Methods: >99.0%
58752-01-5 / 1-(3-methyl-1,2-oxazol-4-yl)ethanone
Basic Information
CAS
58752-01-5
Multi CAS
No
Molecular Formula
C6H7NO2
Molecular Weight
125.130000
Exact Mass
125.047678
InChI
InChI=1S/C6H7NO2/c1-4-6(5(2)8)3-9-7-4/h3H,1-2H3
InChIKey
YYKKQMMAXAOXCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
31.24
TPSA
43.1
LogP / Solubility
WLOGP
1.19
MLOGP
1.03
XLogP3
0.5
Consensus LogP
0.91
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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