CAS RN: 2247197-66-4
Celecoxib Impurity 23
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.20250327 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2247197-66-4
- Purity/Analytical Methods: >99.0%
2247197-66-4 / methyl 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonate
Basic Information
CAS
2247197-66-4
Multi CAS
No
Molecular Formula
C18H15F3N2O3S
Molecular Weight
396.400000
Exact Mass
396.075548
SMILES
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)OC)C(F)(F)F
InChI
InChI=1S/C18H15F3N2O3S/c1-12-3-5-13(6-4-12)16-11-17(18(19,20)21)22-23(16)14-7-9-15(10-8-14)27(24,25)26-2/h3-11H,1-2H3
InChIKey
SZKUDRYCOZFUEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
92.93
TPSA
61.19
LogP / Solubility
WLOGP
4.2
MLOGP
3.72
XLogP3
4.1
Consensus LogP
4.01
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.15
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
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