CAS RN: 2682114-57-2
2(1H)-Pyridinone, 6-ethynyl-, 2,2,2-trifluoroacetate (1:1)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251103 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2682114-57-2
- Purity/Analytical Methods: >99.0%
2682114-57-2 / 6-ethynyl-1H-pyridin-2-one;2,2,2-trifluoroacetic acid
Basic Information
CAS
2682114-57-2
Multi CAS
No
Molecular Formula
C9H6F3NO3
Molecular Weight
233.140000
Exact Mass
233.029978
SMILES
C#CC1=CC=CC(=O)N1.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C7H5NO.C2HF3O2/c1-2-6-4-3-5-7(9)8-6;3-2(4,5)1(6)7/h1,3-5H,(H,8,9);(H,6,7)
InChIKey
BFMULIIIGNLOBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.69
TPSA
70.16
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.99
Consensus LogP
0.95
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2
Class (SILICOS-IT)
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)
-3.44
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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