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 | Beijing | Inquiry |
115706-48-4 / 1-(1,2-oxazol-5-yl)propan-2-one
1-(1,2-OXAZOL-5-YL)PROPAN-2-ONE | 2-Propanone, 1-(5-isoxazolyl)- (9CI) | 1-(5-Isoxazolyl)-2-propanone
Basic Information
CAS
115706-48-4
Multi CAS
No
Molecular Formula
C6H7NO2
Molecular Weight
125.130000
Exact Mass
125.047678
SMILES
CC(=O)CC1=CC=NO1
InChI
InChI=1S/C6H7NO2/c1-5(8)4-6-2-3-7-9-6/h2-3H,4H2,1H3
InChIKey
ANTVDRCODKYXJN-UHFFFAOYSA-N
Synonyms
1-(1,2-OXAZOL-5-YL)PROPAN-2-ONE
2-Propanone, 1-(5-isoxazolyl)- (9CI)
1-(5-Isoxazolyl)-2-propanone
2-Propanone, 1-(5-isoxazolyl)-
QEA70648
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
30.89
TPSA
43.1
LogP / Solubility
WLOGP
0.81
MLOGP
0.7
Consensus LogP
0.5
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
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)
-2.91
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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