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CAS 539855-70-4 3-[2-(Trifluoromethyl)pyridin-5-yl]propanoic acid molecular structure lightbox
CAS RN: 539855-70-4

3-[2-(Trifluoromethyl)pyridin-5-yl]propanoic acid

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251220 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-161447
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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: ≥98%
  • 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 539855-70-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 1 In Stock Shanghai Inquiry
0.25g ≥98% 1 In Stock Shanghai Inquiry
1g ≥98% 1 In Stock Shanghai Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

539855-70-4 / 3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid

Standard CAS: 539855-70-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
539855-70-4
Multi CAS
No
Molecular Formula
C9F3H8NO2
Molecular Weight
219.160000
Exact Mass
219.050713
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)7-3-1-6(5-13-7)2-4-8(14)15/h1,3,5H,2,4H2,(H,14,15)
InChIKey
BMMLLDYJLFQFJS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.2
TPSA
50.19

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
1.5
Consensus LogP
1.83
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.2
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)
-2.55

Drug-likeness / Medicinal Chemistry

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

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