5-bromo-2H-phthalazin-1-one
CAS No.：
Cat. No.: SC251057
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Product Name :5-bromo-2H-phthalazin-1-one
Cat. No.: :SC251057
Purity / Specification :—
CAS No. :1433204-06-8
MDL No. :MFCD28137656
Molecular Formula :C8H5BrN2O
LogP :1.40
Molecular Weight :225.04
TPSA :41.5
Category :API Intermediates
HSN Code :—
SMILES Code :C1=CC2=C(C=NNC2=O)C(=C1)Br
Melting Point :—
InChI Key : :CWAACMNYIMGXFD-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✓ 225.0 Da
LogP ≤ 5✓ 1.40
HBD ≤ 5✓ 1
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i76/100
Good drug-like profile
Predicted LogP
i1.40log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 41.5Ų · 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.