![CAS 420844-59-3 5′-TRIFLUOROMETHYL-3,4,5,6-TETRAHYDRO-2 H-[1,2′]BIPYRIDINYL-4-CARBOXYLIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB5729799.gif)
CAS RN: 420844-59-3
5′-TRIFLUOROMETHYL-3,4,5,6-TETRAHYDRO-2 H-[1,2′]BIPYRIDINYL-4-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-150403
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: 0.1g, 0.25g, 1g, 5g
- Available purity: >97%
- Inventory rows with stock: 4
- 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.
420844-59-3 / ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
Basic Information
CAS
420844-59-3
Multi CAS
No
Molecular Formula
C14F3H17N2O2
Molecular Weight
302.290000
Exact Mass
302.124212
InChI
InChI=1S/C14H17F3N2O2/c1-2-21-13(20)10-5-7-19(8-6-10)12-4-3-11(9-18-12)14(15,16)17/h3-4,9-10H,2,5-8H2,1H3
InChIKey
HHPGLUUYZIDFPW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
70.81
TPSA
42.43
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.38
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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