CAS RN: 1228689-61-9
4-Isoxazolecarboxylic acid, 5-(4-broMophenyl)-3-Methyl-, Methyl ester
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.20250925 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1228689-61-9
- Purity/Analytical Methods: >99.0%
1228689-61-9 / methyl 5-(4-bromophenyl)-3-methyl-1,2-oxazole-4-carboxylate
Basic Information
CAS
1228689-61-9
Multi CAS
No
Molecular Formula
C12H10BrNO3
Molecular Weight
296.120000
Exact Mass
294.984410
SMILES
CC1=NOC(=C1C(=O)OC)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H10BrNO3/c1-7-10(12(15)16-2)11(17-14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3
InChIKey
YVWJQDKQALEQHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
65.72
TPSA
52.33
LogP / Solubility
WLOGP
3.2
MLOGP
2.83
XLogP3
3
Consensus LogP
3.01
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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