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CAS 291289-18-4 tert-butyl 4-(trifluoromethyl)-5,6-dihydropyridine-1(2H)-carboxylate molecular structure lightbox
CAS RN: 291289-18-4

tert-butyl 4-(trifluoromethyl)-5,6-dihydropyridine-1(2H)-carboxylate

  • Product code: SSC-131360
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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
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 291289-18-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Hong Kong Inquiry

291289-18-4 / tert-butyl 4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

Standard CAS: 291289-18-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
291289-18-4
Multi CAS
No
Molecular Formula
C11F3H16NO2
Molecular Weight
251.250000
Exact Mass
251.113313
InChI
InChI=1S/C11H16F3NO2/c1-10(2,3)17-9(16)15-6-4-8(5-7-15)11(12,13)14/h4H,5-7H2,1-3H3
InChIKey
HJGCURJSUUAGIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.56
TPSA
29.54

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
2.2
Consensus LogP
2.69
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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