Ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

CAS No.：

Cat. No.: SC24657

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Product Name :Ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

Cat. No.: :SC24657

Purity / Specification :—

CAS No. :636588-26-6

MDL No. :MFCD11113426

Molecular Formula :C₁₀H₉ClF₃NO₂

LogP :2.40

Molecular Weight :267.63

TPSA :39.2

Category :Building Blocks

HSN Code :—

SMILES Code :CCOC(=O)c1ccc(C(F)(F)F)nc1CCl

Melting Point :—

InChI Key : :AYCFLPOPQPQINQ-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 267.6 Da

LogP ≤ 5✓ 2.40

HBD ≤ 5✓ 0

HBA ≤ 10✓ 6

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

87/100

Excellent drug-like profile

Predicted LogP

2.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 39.2Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.