CAS RN: 92157-61-4
3-(4-HYDROXY-3,5-DIMETHOXY-PHENYL)-PROPIONIC ACID ETHYL ESTER
- Product code: SSC-205718
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
92157-61-4 / ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoate
Basic Information
CAS
92157-61-4
Multi CAS
No
Molecular Formula
C13H18O5
Molecular Weight
254.280000
Exact Mass
254.115424
InChI
InChI=1S/C13H18O5/c1-4-18-12(14)6-5-9-7-10(16-2)13(15)11(8-9)17-3/h7-8,15H,4-6H2,1-3H3
InChIKey
YRLOMFFWKXTKBV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.16
TPSA
64.99
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
2
Consensus LogP
1.86
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.92
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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