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CAS 2153472-94-5 2,2,2-Trifluoro-1-(pyridin-4-yl)ethanamine dihydrochloride molecular structure lightbox
CAS RN: 2153472-94-5

2,2,2-Trifluoro-1-(pyridin-4-yl)ethanamine dihydrochloride

  • Product code: SSC-103201
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2153472-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2153472-94-5 / 2,2,2-trifluoro-1-pyridin-4-ylethanamine;dihydrochloride

Standard CAS: 2153472-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2153472-94-5
Multi CAS
No
Molecular Formula
C7H9Cl2F3N2
Molecular Weight
249.060000
Exact Mass
248.009488
SMILES
C1=CN=CC=C1C(C(F)(F)F)N.Cl.Cl
InChI
InChI=1S/C7H7F3N2.2ClH/c8-7(9,10)6(11)5-1-3-12-4-2-5;;/h1-4,6H,11H2;2*1H
InChIKey
GUOGYWOVINNATR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.72
TPSA
38.91

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
2.49
Consensus LogP
2.39
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.46
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)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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