CAS RN: 52858-59-0
2-Propenoic acid, 2-methyl-, tetrahydro-2H-pyran-2-yl ester
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250926 | 1g / 5g / 10g / 25g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS52858-59-0
- Purity/Analytical Methods: >99.0%
52858-59-0 / oxan-2-yl 2-methylprop-2-enoate
Basic Information
CAS
52858-59-0
Multi CAS
No
Molecular Formula
C9H14O3
Molecular Weight
170.210000
Exact Mass
170.094294
InChI
InChI=1S/C9H14O3/c1-7(2)9(10)12-8-5-3-4-6-11-8/h8H,1,3-6H2,2H3
InChIKey
QHGUPRQTQITEPO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
44.5
TPSA
35.53
LogP / Solubility
WLOGP
1.63
MLOGP
1.43
XLogP3
1.9
Consensus LogP
1.65
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-2.6
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
2
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