![CAS 577776-39-7 Ethyl 4-[4-(Benzyloxy)phenyl]-3-oxobutyrate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/577776-39-7.gif)
CAS RN: 577776-39-7
Ethyl 4-[4-(Benzyloxy)phenyl]-3-oxobutyrate
- Product code: SSC-165960
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 5g, 10g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 0.25g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 5g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 1g | ≥95% | 1 In Stock | Shanghai | Inquiry |
577776-39-7 / ethyl 3-oxo-4-(4-phenylmethoxyphenyl)butanoate
Basic Information
CAS
577776-39-7
Multi CAS
No
Molecular Formula
C19H20O4
Molecular Weight
312.400000
Exact Mass
312.136159
InChI
InChI=1S/C19H20O4/c1-2-22-19(21)13-17(20)12-15-8-10-18(11-9-15)23-14-16-6-4-3-5-7-16/h3-11H,2,12-14H2,1H3
InChIKey
HYNATHUIVKZKJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
87.18
TPSA
52.6
LogP / Solubility
WLOGP
3.33
MLOGP
2.94
XLogP3
3.4
Consensus LogP
3.22
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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