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CAS 56539-85-6 3,3,3-trifluoro-2-phenyl-propanoic acid molecular structure lightbox
CAS RN: 56539-85-6

3,3,3-trifluoro-2-phenyl-propanoic acid

  • Product code: SSC-164537
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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, 5g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 56539-85-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shanghai Inquiry
0.25g >97% 5 In Stock Hong Kong Inquiry
1g >97% 3 In Stock Hong Kong Inquiry
5g >97% 2 In Stock Beijing Inquiry

56539-85-6 / 3,3,3-trifluoro-2-phenylpropanoic acid

Standard CAS: 56539-85-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56539-85-6
Multi CAS
Yes
Molecular Formula
C9F3H7O2
Molecular Weight
204.150000
Exact Mass
204.039814
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)7(8(13)14)6-4-2-1-3-5-6/h1-5,7H,(H,13,14)
InChIKey
HQRSIMQXCAWAJB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.87
TPSA
37.3

LogP / Solubility

WLOGP
2.42
MLOGP
2.13
XLogP3
2.8
Consensus LogP
2.45
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-2.25

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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