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: 0.25g, 1g, 25g, 5g, 10g, 100g
- Available purity: >98%
- Inventory rows with stock: 6
- 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 |
|---|---|---|---|---|
| 0.25g | >98% | 5 In Stock | Beijing | Inquiry |
| 1g | >98% | 2 In Stock | Hong Kong | Inquiry |
| 25g | >98% | 2 In Stock | Shanghai | Inquiry |
| 5g | >98% | 1 In Stock | Beijing | Inquiry |
| 10g | >98% | 1 In Stock | Hong Kong | Inquiry |
| 100g | >98% | 1 In Stock | Shanghai | Inquiry |
72587-18-9 / 2-chloro-5-(trifluoromethyl)pyridin-3-amine
Basic Information
CAS
72587-18-9
Multi CAS
No
Molecular Formula
C6H4CLF3N2
Molecular Weight
196.560000
Exact Mass
196.001510
InChI
InChI=1S/C6H4ClF3N2/c7-5-4(11)1-3(2-12-5)6(8,9)10/h1-2H,11H2
InChIKey
HABKYPVMMHBOIW-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
1
Molar refractivity
38.66
TPSA
38.91
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
2
Consensus LogP
2.13
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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