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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1402812-89-8 / methyl 3-ethyl-1,2-oxazole-4-carboxylate
Basic Information
CAS
1402812-89-8
Multi CAS
No
Molecular Formula
C7H9NO3
Molecular Weight
155.150000
Exact Mass
155.058243
SMILES
CCC1=NOC=C1C(=O)OC
InChI
InChI=1S/C7H9NO3/c1-3-6-5(4-11-8-6)7(9)10-2/h4H,3H2,1-2H3
InChIKey
QOYMZOMETTZKHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
37.22
TPSA
52.33
LogP / Solubility
WLOGP
1.02
MLOGP
0.9
XLogP3
1.1
Consensus LogP
1.01
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-2.94
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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