![CAS 1183770-52-6 3-methyl-1-[3-(methyloxy)phenyl]-1-butanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1183770-52-6.gif)
CAS RN: 1183770-52-6
3-methyl-1-[3-(methyloxy)phenyl]-1-butanone
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.20251022 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1183770-52-6
- Purity/Analytical Methods: >99.0%
1183770-52-6 / 1-(3-methoxyphenyl)-3-methylbutan-1-one
1-(3-methoxyphenyl)-3-methylbutan-1-one | 3'-Methoxy-3-methylbutyrophenone | 3-Methyl-1-[3-(methyloxy)phenyl]-1-butanone
Basic Information
CAS
1183770-52-6
Multi CAS
Yes
Molecular Formula
C12H16O2
Molecular Weight
192.250000
Exact Mass
192.115030
SMILES
CC(C)CC(=O)C1=CC(=CC=C1)OC
InChI
InChI=1S/C12H16O2/c1-9(2)7-12(13)10-5-4-6-11(8-10)14-3/h4-6,8-9H,7H2,1-3H3
InChIKey
RIEWMJBAOYZLCB-UHFFFAOYSA-N
Synonyms
1-(3-methoxyphenyl)-3-methylbutan-1-one
3'-Methoxy-3-methylbutyrophenone
3-Methyl-1-[3-(methyloxy)phenyl]-1-butanone
MFCD12153243
3-methyl-1-(3-(methyloxy)phenyl)-1-butanone
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
56.78
TPSA
26.3
LogP / Solubility
WLOGP
2.92
MLOGP
2.57
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-1.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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