CAS RN: 951753-87-0
5-Isothiocyanato-3-(trifluoromethyl)-picolinonitrile
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-210438
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 10g, 5g, 0.25g, 25g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 5 In Stock | Beijing | Inquiry |
| 10g | ≥95% | 5 In Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 3 In Stock | Shanghai | Inquiry |
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
951753-87-0 / 5-isothiocyanato-3-(trifluoromethyl)pyridine-2-carbonitrile
Basic Information
CAS
951753-87-0
Multi CAS
No
Molecular Formula
C8F3H2N3S
Molecular Weight
229.180000
Exact Mass
228.992153
InChI
InChI=1S/C8H2F3N3S/c9-8(10,11)6-1-5(14-4-15)3-13-7(6)2-12/h1,3H
InChIKey
NQNLQGJLAVDALO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
48.64
TPSA
49.04
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
3.2
Consensus LogP
2.77
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.2
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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