3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

CAS No.：

Cat. No.: SC25870

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Product Name :3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

Cat. No.: :SC25870

Purity / Specification :—

CAS No. :877160-63-9

MDL No. :—

Molecular Formula :C₁₂H₁₇BClNO₂

LogP :2.22

Molecular Weight :253.53

TPSA :44.5

Category :Building Blocks

HSN Code :—

SMILES Code :CC1(C)OB(c2ccc(N)cc2Cl)OC1(C)C

Melting Point :—

InChI Key : :YKQXROMICPMQBZ-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✓ 253.5 Da

LogP ≤ 5✓ 2.22

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

87/100

Excellent drug-like profile

Predicted LogP

2.22log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 44.5Å² · 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.