CAS RN: 1533-20-6
1,3-DIPHENYL-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.20260216 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1533-20-6
- Purity/Analytical Methods: >99.0%
1533-20-6 / 1,3-diphenylbutan-1-one
Basic Information
CAS
1533-20-6
Multi CAS
No
Molecular Formula
C16H16O
Molecular Weight
224.300000
Exact Mass
224.120115
SMILES
CC(CC(=O)C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C16H16O/c1-13(14-8-4-2-5-9-14)12-16(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKey
GIVFXLVPKFXTCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
70.25
TPSA
17.07
LogP / Solubility
WLOGP
4.06
MLOGP
3.58
XLogP3
3.8
Consensus LogP
3.81
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
Safety & Transport
Pictogram(s)
Environmental Hazard
GHS Hazard Statements
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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![CAS 1534-35-6 (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1534-35-6.gif)
