CAS RN: 886502-61-0
5-METHYL-2-(TRIFLUOROMETHYL)BENZONITRILE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-200066
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 |
886502-61-0 / 5-methyl-2-(trifluoromethyl)benzonitrile
Basic Information
CAS
886502-61-0
Multi CAS
No
Molecular Formula
C9F3H6N
Molecular Weight
185.150000
Exact Mass
185.045234
InChI
InChI=1S/C9H6F3N/c1-6-2-3-8(9(10,11)12)7(4-6)5-13/h2-4H,1H3
InChIKey
WLMSAHJSXOSVNE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
1
Molar refractivity
40.9
TPSA
23.79
LogP / Solubility
WLOGP
2.89
MLOGP
2.54
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly 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)
-1.8
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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- CAS RN: 886503-05-5
- Product Code: SSC-200070
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![CAS 886503-05-5 7-(3,4-DIMETHOXY-PHENYL)-PYRAZOLO[1,5-A]PYRIMIDINE-2-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB9341357.gif)
