CAS RN: 128073-16-5
Ethyl 3-Chloro-5-(trifluoromethyl)pyridine-2-carboxylate
- Product code: SSC-035434
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, 0.25g, 5g, 10g, 25g, 1000g
- Available purity: >97%
- 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 |
|---|---|---|---|---|
| 1g | -- | 5 In Stock | Beijing | Inquiry |
| 1g | >97% | 5 In Stock | Beijing | Inquiry |
| 0.25g | -- | 2 In Stock | Beijing | Inquiry |
| 0.25g | >97% | 2 In Stock | Hong Kong | Inquiry |
| 5g | -- | 1 In Stock | Beijing | Inquiry |
| 5g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 10g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 10g | >97% | 0 Out of Stock | Hong Kong | Inquiry |
| 25g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 25g | >97% | 0 Out of Stock | Shanghai | Inquiry |
| 1000g | -- | 0 Out of Stock | Shenzhen | Inquiry |
128073-16-5 / ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
Basic Information
CAS
128073-16-5
Multi CAS
No
Molecular Formula
C9H7ClF3NO2
Molecular Weight
253.600000
Exact Mass
253.011741
SMILES
CCOC(=O)C1=C(C=C(C=N1)C(F)(F)F)Cl
InChI
InChI=1S/C9H7ClF3NO2/c1-2-16-8(15)7-6(10)3-5(4-14-7)9(11,12)13/h3-4H,2H2,1H3
InChIKey
COMQYNZHBCNPNW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.21
TPSA
39.19
LogP / Solubility
WLOGP
2.93
MLOGP
2.59
XLogP3
2.9
Consensus LogP
2.81
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
