CAS RN: 80536-46-5
Isoxazole, 3-methyl-5-pentyl- (9CI)
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.20260412 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS80536-46-5
- Purity/Analytical Methods: >99.0%
80536-46-5 / 3-methyl-5-pentyl-1,2-oxazole
Basic Information
CAS
80536-46-5
Multi CAS
No
Molecular Formula
C9H15NO
Molecular Weight
153.220000
Exact Mass
153.115364
InChI
InChI=1S/C9H15NO/c1-3-4-5-6-9-7-8(2)10-11-9/h7H,3-6H2,1-2H3
InChIKey
ROPFJXUTDQBVMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
44.47
TPSA
26.03
LogP / Solubility
WLOGP
2.72
MLOGP
2.38
XLogP3
3
Consensus LogP
2.7
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.39
Class (SILICOS-IT)
Poorly 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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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