CAS RN: 2195-47-3
4-FLUORO-4′-NITROBENZOPHENONE
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.20260118 | 5g / 25g / 100g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2195-47-3
- Purity/Analytical Methods: >99.0%
2195-47-3 / (4-fluorophenyl)-(4-nitrophenyl)methanone
Basic Information
CAS
2195-47-3
Multi CAS
No
Molecular Formula
C13H8FNO3
Molecular Weight
245.210000
Exact Mass
245.048821
SMILES
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)F)[N+](=O)[O-]
InChI
InChI=1S/C13H8FNO3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(8-4-10)15(17)18/h1-8H
InChIKey
ICDAYOOBGHYICW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
62.93
TPSA
60.21
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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