![CAS 81147-95-7 ethyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/81147-95-7.gif)
CAS RN: 81147-95-7
ethyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
- Product code: SSC-189700
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
81147-95-7 / ethyl 3-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
Basic Information
CAS
81147-95-7
Multi CAS
No
Molecular Formula
C17H27NO4
Molecular Weight
309.400000
Exact Mass
309.194008
InChI
InChI=1S/C17H27NO4/c1-4-21-17(20)10-7-14-5-8-16(9-6-14)22-12-15(19)11-18-13(2)3/h5-6,8-9,13,15,18-19H,4,7,10-12H2,1-3H3
InChIKey
BQELVJOBZCACSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
10
H-bond acceptors
5
H-bond donors
2
Molar refractivity
86.04
TPSA
67.79
LogP / Solubility
WLOGP
1.92
MLOGP
1.7
XLogP3
2.2
Consensus LogP
1.94
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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