CAS RN: 81147-94-6
BENZENEPROPANOICACID,4-(OXIRANYLMETHOXY)-,METHYLESTER
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.20250625 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS81147-94-6
- Purity/Analytical Methods: >99.0%
81147-94-6 / methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate
Basic Information
CAS
81147-94-6
Multi CAS
Yes
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
InChI
InChI=1S/C13H16O4/c1-15-13(14)7-4-10-2-5-11(6-3-10)16-8-12-9-17-12/h2-3,5-6,12H,4,7-9H2,1H3
InChIKey
BDCUIFGTTIEBLT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
62.01
TPSA
48.06
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
1.7
Consensus LogP
1.55
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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