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CAS 174732-57-1 2-AMINO-3-(4-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 174732-57-1

2-AMINO-3-(4-TRIFLUOROMETHOXY-PHENYL)-PROPIONIC ACID

  • Product code: SSC-076647
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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: 5g
  • 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 174732-57-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

174732-57-1 / 2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid

Standard CAS: 174732-57-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
174732-57-1
Multi CAS
No
Molecular Formula
C10H10F3NO3
Molecular Weight
249.190000
Exact Mass
249.061278
SMILES
C1=CC(=CC=C1CC(C(=O)O)N)OC(F)(F)F
InChI
InChI=1S/C10H10F3NO3/c11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)
InChIKey
YZXUCQCJZKJMIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
52.44
TPSA
72.55

LogP / Solubility

WLOGP
1.54
MLOGP
1.36
XLogP3
0.1
Consensus LogP
1
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-3.15

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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