CAS RN: 654-49-9
6-METHYL-2-OXO-4-(TRIFLUOROMETHYL)-1,2-DIHYDROPYRIDINE-3-CARBONITRILE
- Product code: SSC-175054
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 | Beijing | Inquiry |
654-49-9 / 6-methyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
Basic Information
CAS
654-49-9
Multi CAS
Yes
Molecular Formula
C8F3H5N2O
Molecular Weight
202.130000
Exact Mass
202.035397
InChI
InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
InChIKey
IMPQPQKUDMOZHV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.52
TPSA
56.65
LogP / Solubility
WLOGP
1.57
MLOGP
1.39
XLogP3
0.9
Consensus LogP
1.29
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.84
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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2-METHOXY-5-NITROBENZOTRIFLUORIDE
- CAS RN: 654-76-2
- Product Code: starshine_CAS654-76-2
- Purity/Analytical method: >99.0%
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