CAS RN: 1573547-55-3
5-amino-2-(3-methylbutanoyl)isoxazol-3(2H)-one
- Product code: SSC-066378
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1573547-55-3 / 5-amino-2-(3-methylbutanoyl)-1,2-oxazol-3-one
Basic Information
CAS
1573547-55-3
Multi CAS
No
Molecular Formula
C8H12N2O3
Molecular Weight
184.190000
Exact Mass
184.084792
SMILES
CC(C)CC(=O)N1C(=O)C=C(O1)N
InChI
InChI=1S/C8H12N2O3/c1-5(2)3-7(11)10-8(12)4-6(9)13-10/h4-5H,3,9H2,1-2H3
InChIKey
DFQSFUMPZLKGLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
47.46
TPSA
78.23
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
0.5
Consensus LogP
0.61
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.69
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)
-3.34
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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