![CAS 1613393-51-3 (3aR,5S)-3a,4,5,7-tetrahydro-5-Methyl-3H-pyrano[3,4-c]isoxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB62682312.gif)
CAS RN: 1613393-51-3
(3aR,5S)-3a,4,5,7-tetrahydro-5-Methyl-3H-pyrano[3,4-c]isoxazole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251029 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1613393-51-3
- Purity/Analytical Methods: >99.0%
1613393-51-3 / (3aR,5S)-5-methyl-3a,4,5,7-tetrahydro-3H-pyrano[3,4-c][1,2]oxazole
Basic Information
CAS
1613393-51-3
Multi CAS
No
Molecular Formula
C7H11NO2
Molecular Weight
141.170000
Exact Mass
141.078979
SMILES
C[C@H]1C[C@H]2CON=C2CO1
InChI
InChI=1S/C7H11NO2/c1-5-2-6-3-10-8-7(6)4-9-5/h5-6H,2-4H2,1H3/t5-,6-/m0/s1
InChIKey
MLDQZNZAPTVQQU-WDSKDSINSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
3
Molar refractivity
36.91
TPSA
30.82
LogP / Solubility
WLOGP
0.8
MLOGP
0.69
XLogP3
0.6
Consensus LogP
0.7
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.24
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)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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