Methyl 3-iodo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

CAS No.：

Cat. No.: SC23399

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Product Name :Methyl 3-iodo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Cat. No.: :SC23399

Purity / Specification :—

CAS No. :1392146-20-1

MDL No. :—

Molecular Formula :C₁₄H₁₈BIO₄

LogP :2.38

Molecular Weight :388.01

TPSA :44.8

Category :Building Blocks

HSN Code :—

SMILES Code :COC(=O)c1cc(I)cc(B2OC(C)(C)C(C)(C)O2)c1

Melting Point :—

InChI Key : :KNMAAJDJIODCGU-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✓ 388.0 Da

LogP ≤ 5✓ 2.38

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

93/100

Excellent drug-like profile

Predicted LogP

2.38log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 44.8Å² · 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.