2-(5-bromo-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

CAS No.：

Cat. No.: SC24559

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Product Name :2-(5-bromo-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Cat. No.: :SC24559

Purity / Specification :—

CAS No. :942069-51-4

MDL No. :MFCD0926044

Molecular Formula :C₁₂H₁₅BBrFO₂

LogP :2.89

Molecular Weight :300.96

TPSA :18.5

Category :Building Blocks

HSN Code :—

SMILES Code :CC1(C)OB(c2cc(Br)ccc2F)OC1(C)C

Melting Point :—

InChI Key : :PTGJNHQCYVUKPZ-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✓ 301.0 Da

LogP ≤ 5✓ 2.89

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

86/100

Excellent drug-like profile

Predicted LogP

2.89log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 18.5Å² · 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.