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CAS 1558335-05-9 Ethanone, 1-(5-amino-3-isoxazolyl)- molecular structure lightbox
CAS RN: 1558335-05-9

Ethanone, 1-(5-amino-3-isoxazolyl)-

  • Product code: SSC-065104
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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: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1558335-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1558335-05-9 / 1-(5-amino-1,2-oxazol-3-yl)ethanone

Standard CAS: 1558335-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1558335-05-9
Multi CAS
No
Molecular Formula
C5H6N2O2
Molecular Weight
126.110000
Exact Mass
126.042927
SMILES
CC(=O)C1=NOC(=C1)N
InChI
InChI=1S/C5H6N2O2/c1-3(8)4-2-5(6)9-7-4/h2H,6H2,1H3
InChIKey
IFTDJDDDZXDNCX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
30.92
TPSA
69.12

LogP / Solubility

WLOGP
0.46
MLOGP
0.4
Consensus LogP
0.29
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very 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)
-3.16

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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