CAS RN: 2229260-52-8
1-(4-chloro-2-hydroxyphenyl)-2,2,2-trifluoroethanone
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.20260422 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2229260-52-8
- Purity/Analytical Methods: >99.0%
2229260-52-8 / 1-(4-chloro-2-hydroxyphenyl)-2,2,2-trifluoroethanone
Basic Information
CAS
2229260-52-8
Multi CAS
No
Molecular Formula
C8H4ClF3O2
Molecular Weight
224.560000
Exact Mass
223.985192
SMILES
C1=CC(=C(C=C1Cl)O)C(=O)C(F)(F)F
InChI
InChI=1S/C8H4ClF3O2/c9-4-1-2-5(6(13)3-4)7(14)8(10,11)12/h1-3,13H
InChIKey
ZOCOISZPDQVWOO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.5
TPSA
37.3
LogP / Solubility
WLOGP
2.79
MLOGP
2.46
XLogP3
3.8
Consensus LogP
3.02
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-2.11
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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