5-bromoisoquinoline
CAS No.：
Cat. No.: SC261720
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Product Name :5-bromoisoquinoline
Cat. No.: :SC261720
Purity / Specification :—
CAS No. :34784-04-8
MDL No. :—
Molecular Formula :C9H6BrN
LogP :2.80
Molecular Weight :208.06
TPSA :12.9
Category :Drug Discovery
HSN Code :—
SMILES Code :Brc1cccc2cnccc12
Melting Point :—
InChI Key : :CYJZJGYYTFQQBY-UHFFFAOYSA-N
Boiling Point :No data available
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 208.1 Da
LogP ≤ 5✓ 2.80
HBD ≤ 5✓ 0
HBA ≤ 10✓ 1
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i68/100
Moderate — typical building block
Predicted LogP
i2.80log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 12.9Ų · 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.