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CAS 1000522-34-8 3-Chloro-5-(trifluoromethyl)pyridine-2-acetic acid molecular structure lightbox
CAS RN: 1000522-34-8

3-Chloro-5-(trifluoromethyl)pyridine-2-acetic acid

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Batchno.20260618 250mg Out of stock Inquiry
  • Product code: starshine_CAS1000522-34-8
  • Purity/Analytical Methods: >99.0%
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1000522-34-8 / 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetic acid

1000522-34-8 | 2-Pyridineacetic acid, 3-chloro-5-(trifluoromethyl)- | UNII-M8LA01CDAP

Standard CAS: 1000522-34-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000522-34-8
Multi CAS
No
Molecular Formula
C8H5ClF3NO2
Molecular Weight
239.580000
Exact Mass
238.996091
SMILES
C1=C(C=NC(=C1Cl)CC(=O)O)C(F)(F)F
InChI
InChI=1S/C8H5ClF3NO2/c9-5-1-4(8(10,11)12)3-13-6(5)2-7(14)15/h1,3H,2H2,(H,14,15)
InChIKey
ZCMWOZJSLGQSQV-UHFFFAOYSA-N
Synonyms
1000522-34-8 2-Pyridineacetic acid, 3-chloro-5-(trifluoromethyl)- UNII-M8LA01CDAP M8LA01CDAP (3-Chloro-5-(trifluoromethyl)pyridin-2-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.59
TPSA
50.19

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
1.9
Consensus LogP
2.13
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.49

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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