(3,5-dichloro-2-pyridinyl)boronic acid

CAS No.：

Cat. No.: SC23231

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Product Name :(3,5-dichloro-2-pyridinyl)boronic acid

Cat. No.: :SC23231

Purity / Specification :—

CAS No. :1309982-33-9

MDL No. :MFCD09028487

Molecular Formula :C₅H₄BCl₂NO₂

LogP :0.07

Molecular Weight :191.80

TPSA :53.4

Category :Building Blocks

HSN Code :—

SMILES Code :OB(O)c1ncc(Cl)cc1Cl

Melting Point :—

InChI Key : :CCCOOLMYLSYCLX-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✓ 191.8 Da

LogP ≤ 5✓ 0.07

HBD ≤ 5✓ 2

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

63/100

Moderate — typical building block

Predicted LogP

0.07log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 53.4Å² · 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.