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CAS 1000521-27-6 (3-Trifluoromethyl-pyridin-2-yl)-acetic acid molecular structure lightbox
CAS RN: 1000521-27-6

(3-Trifluoromethyl-pyridin-2-yl)-acetic acid

  • Product code: SSC-000218
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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: 0.25g
  • 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 1000521-27-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1000521-27-6 / 2-[3-(trifluoromethyl)-2-pyridinyl]acetic acid

1000521-27-6 | 2-(3-(Trifluoromethyl)pyridin-2-yl)acetic acid | 2-Pyridineacetic acid, 3-(trifluoromethyl)-

Standard CAS: 1000521-27-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000521-27-6
Multi CAS
No
Molecular Formula
C8H6F3NO2
Molecular Weight
205.130000
Exact Mass
205.035063
SMILES
C1=CC(=C(N=C1)CC(=O)O)C(F)(F)F
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-2-1-3-12-6(5)4-7(13)14/h1-3H,4H2,(H,13,14)
InChIKey
CGXGLHGMLGPAQT-UHFFFAOYSA-N
Synonyms
1000521-27-6 2-(3-(Trifluoromethyl)pyridin-2-yl)acetic acid 2-Pyridineacetic acid, 3-(trifluoromethyl)- 2-[3-(trifluoromethyl)pyridin-2-yl]acetic acid MFCD09924925

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.58
TPSA
50.19

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.2
Consensus LogP
1.48
Log S (ESOL)
-2.39
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-2.74

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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