Tert-butyl 3-(bromomethyl)-6-fluoroindazole-1-carboxylate

CAS No.：

Cat. No.: SC251636

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Product Name :Tert-butyl 3-(bromomethyl)-6-fluoroindazole-1-carboxylate

Cat. No.: :SC251636

Purity / Specification :—

CAS No. :174180-95-1

MDL No. :—

Molecular Formula :C₁₃H₁₄BrFN₂O₂

LogP :3.50

Molecular Weight :329.17

TPSA :44.1

Category :Drug Discovery

HSN Code :—

SMILES Code :CC(C)(C)OC(=O)n1nc(CBr)c2ccc(F)cc21

Melting Point :—

InChI Key : :ONVPTCZPLVIMLP-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✓ 329.2 Da

LogP ≤ 5✓ 3.50

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

88/100

Excellent drug-like profile

Predicted LogP

3.50log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 44.1Å² · 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.