CAS RN: 1373232-58-6
5-AMino-3-(trifluoroMethyl)pyridin-2(1h)-one
- Product code: SSC-046814
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1373232-58-6 / 5-amino-3-(trifluoromethyl)-1H-pyridin-2-one
Basic Information
CAS
1373232-58-6
Multi CAS
No
Molecular Formula
C6H5F3N2O
Molecular Weight
178.110000
Exact Mass
178.035397
SMILES
C1=C(C(=O)NC=C1N)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O/c7-6(8,9)4-1-3(10)2-11-5(4)12/h1-2H,10H2,(H,11,12)
InChIKey
BPJZAXHGXOGOGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
2
H-bond donors
2
Molar refractivity
36.48
TPSA
58.88
LogP / Solubility
WLOGP
0.98
MLOGP
0.86
XLogP3
0.1
Consensus LogP
0.65
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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