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 |
1191035-90-1 / 3-(trifluoromethyl)-1H-pyrazin-2-one
3-(Trifluoromethyl)pyrazin-2(1H)-one | 3-(trifluoromethyl)-1H-pyrazin-2-one | 3-Trifluoromethyl-1H-pyrazin-2-one
Basic Information
CAS
1191035-90-1
Multi CAS
Yes
Molecular Formula
C5H3F3N2O
Molecular Weight
164.090000
Exact Mass
164.019747
SMILES
C1=CN=C(C(=O)N1)C(F)(F)F
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)3-4(11)10-2-1-9-3/h1-2H,(H,10,11)
InChIKey
MUXLIYAYELKHKS-UHFFFAOYSA-N
Synonyms
3-(Trifluoromethyl)pyrazin-2(1H)-one
3-(trifluoromethyl)-1H-pyrazin-2-one
3-Trifluoromethyl-1H-pyrazin-2-one
MFCD21607995
3-(Trifluoromethyl)-2(1H)-pyrazinone
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
29.86
TPSA
45.75
LogP / Solubility
WLOGP
0.79
MLOGP
0.69
XLogP3
0.4
Consensus LogP
0.63
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
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)
-3.16
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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