Methyl 4-bromo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

CAS No.：

Cat. No.: SC23413

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Product Name :Methyl 4-bromo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

Cat. No.: :SC23413

Purity / Specification :—

CAS No. :2223029-58-9

MDL No. :—

Molecular Formula :C₁₃H₁₇BBrNO₄

LogP :1.93

Molecular Weight :342.00

TPSA :57.7

Category :Building Blocks

HSN Code :—

SMILES Code :COC(=O)c1cnc(B2OC(C)(C)C(C)(C)O2)cc1Br

Melting Point :—

InChI Key : :SCLJRXYGLVUXKP-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✓ 342.0 Da

LogP ≤ 5✓ 1.93

HBD ≤ 5✓ 0

HBA ≤ 10✓ 5

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

97/100

Excellent drug-like profile

Predicted LogP

1.93log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 57.7Å² · 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.