CAS RN: 910303-54-7
Celecoxib Trifluro Impurity
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.20250630 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS910303-54-7
- Purity/Analytical Methods: >99.0%
910303-54-7 / (Z)-1,1,1-trifluoro-4-hydroxy-4-(4-methylphenyl)but-3-en-2-one
Basic Information
CAS
910303-54-7
Multi CAS
No
Molecular Formula
C11F3H9O2
Molecular Weight
230.180000
Exact Mass
230.055464
InChI
InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-6,15H,1H3/b9-6-
InChIKey
RHQUXXUCBVNJCP-TWGQIWQCSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.85
TPSA
37.3
LogP / Solubility
WLOGP
3.03
MLOGP
2.67
XLogP3
3.5
Consensus LogP
3.07
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-1.98
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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