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CAS 779-89-5 3-(Trifluoromethyl)cinnamic Acid molecular structure lightbox
CAS RN: 779-89-5

3-(Trifluoromethyl)cinnamic Acid

  • Product code: SSC-187453
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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: 10g, 100g, 25g, 5g
  • Available purity: ≥98%
  • 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 779-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥98% 4 In Stock Shenzhen Inquiry
100g ≥98% 3 In Stock Shenzhen Inquiry
25g ≥98% 2 In Stock Shenzhen Inquiry
5g ≥98% 1 In Stock Hong Kong Inquiry

779-89-5 / 3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid

Standard CAS: 779-89-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
779-89-5
Multi CAS
Yes
Molecular Formula
C10F3H7O2
Molecular Weight
216.160000
Exact Mass
216.039814
InChI
InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)
InChIKey
KSBWHDDGWSYETA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.11
TPSA
37.3

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
3
Consensus LogP
2.76
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-2.05

Drug-likeness / Medicinal Chemistry

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

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