CAS RN: 104164-47-8
3-Benzyloxy-5-acetylisoxazole
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.20260119 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS104164-47-8
- Purity/Analytical Methods: >99.0%
104164-47-8 / 1-(3-phenylmethoxy-1,2-oxazol-5-yl)ethanone
3-benzyloxy-5-acetylisoxazole | 1-(3-phenylmethoxy-1,2-oxazol-5-yl)ethanone | SCHEMBL10521252
Basic Information
CAS
104164-47-8
Multi CAS
No
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
SMILES
CC(=O)C1=CC(=NO1)OCC2=CC=CC=C2
InChI
InChI=1S/C12H11NO3/c1-9(14)11-7-12(13-16-11)15-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKey
DGXOIXOLVKJYQB-UHFFFAOYSA-N
Synonyms
3-benzyloxy-5-acetylisoxazole
1-(3-phenylmethoxy-1,2-oxazol-5-yl)ethanone
SCHEMBL10521252
MFCD25954749
1-(3-benzyloxyisoxazol-5-yl)ethanone
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
57.28
TPSA
52.33
LogP / Solubility
WLOGP
2.46
MLOGP
2.16
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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