CAS RN: 569646-79-3
2-Butanone,4-(3-ethoxy-4-hydroxyphenyl)-(7CI)
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.20260304 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS569646-79-3
- Purity/Analytical Methods: >99.0%
569646-79-3 / 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
Basic Information
CAS
569646-79-3
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
InChI
InChI=1S/C12H16O3/c1-3-15-12-8-10(5-4-9(2)13)6-7-11(12)14/h6-8,14H,3-5H2,1-2H3
InChIKey
MXLOKFOWFPJWCW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.28
TPSA
46.53
LogP / Solubility
WLOGP
2.31
MLOGP
2.04
XLogP3
1.2
Consensus LogP
1.85
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.53
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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