CAS RN: 153354-46-2
4-FLUORO-4′-(PHENYLETHYNYL)BENZOPHENONE&
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.20250107 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS153354-46-2
- Purity/Analytical Methods: >99.0%
153354-46-2 / (4-fluorophenyl)-[4-(2-phenylethynyl)phenyl]methanone
Basic Information
CAS
153354-46-2
Multi CAS
No
Molecular Formula
C21H13FO
Molecular Weight
300.300000
Exact Mass
300.095043
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C21H13FO/c22-20-14-12-19(13-15-20)21(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h1-5,8-15H
InChIKey
SKWWXACONTVUHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
18
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
88.7
TPSA
17.07
LogP / Solubility
WLOGP
4.46
MLOGP
3.93
XLogP3
5.4
Consensus LogP
4.6
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.39
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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