3-(2-iodo-2-iodo-oxo)-5,5,6,6-tetramethyl-1,4,2-dioxaborinane-2-carbaldehyde

CAS No.：

Cat. No.: SC23398

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Product Name :3-(2-iodo-2-iodo-oxo)-5,5,6,6-tetramethyl-1,4,2-dioxaborinane-2-carbaldehyde

Cat. No.: :SC23398

Purity / Specification :—

CAS No. :1352819-29-4

MDL No. :—

Molecular Formula :C₁₃H₁₆BIO₃

LogP :2.40

Molecular Weight :357.98

TPSA :35.5

Category :Building Blocks

HSN Code :—

SMILES Code :CC1(C)OB(c2cc(I)cc(C=O)c2)OC1(C)C

Melting Point :—

InChI Key : :BFPBHPGVYQCNBA-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✓ 358.0 Da

LogP ≤ 5✓ 2.40

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

93/100

Excellent drug-like profile

Predicted LogP

2.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 35.5Å² · 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.