Methanesulfonic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate

CAS No.：

Cat. No.: SC251526

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Product Name :Methanesulfonic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate

Cat. No.: :SC251526

Purity / Specification :—

CAS No. :42771-81-3

MDL No. :—

Molecular Formula :C₂₀H₂₁FO₄

LogP :3.88

Molecular Weight :344.38

TPSA :145.0

Category :API Impurities

HSN Code :—

SMILES Code :CCOC(=O)C(C)(C(=O)OCC)c1ccc(-c2ccccc2)c(F)c1

Melting Point :—

InChI Key : :TVXAJYBAPUNCTA-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✓ 344.4 Da

LogP ≤ 5✓ 3.88

HBD ≤ 5✓ 2

HBA ≤ 10✓ 10

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

56/100

Moderate — typical building block

Predicted LogP

3.88log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS− unlikely

TPSA 145.0Å² · 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.