CAS RN: 14046-55-0
(3,4-Dimethoxyphenyl)isopropyl ketone
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.20251201 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS14046-55-0
- Purity/Analytical Methods: >99.0%
14046-55-0 / 1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
Basic Information
CAS
14046-55-0
Multi CAS
No
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
SMILES
CC(C)C(=O)C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C12H16O3/c1-8(2)12(13)9-5-6-10(14-3)11(7-9)15-4/h5-8H,1-4H3
InChIKey
FGVRUUHJVIWSEN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
58.71
TPSA
35.53
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
2.8
Consensus LogP
2.53
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.19
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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