2H-phthalazin-1-one
CAS No.：
Cat. No.: SC251201
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Product Name :2H-phthalazin-1-one
Cat. No.: :SC251201
Purity / Specification :—
CAS No. :119-39-1
MDL No. :—
Molecular Formula :C8H6N2O
LogP :0.80
Molecular Weight :146.15
TPSA :41.5
Category :API Impurities
HSN Code :—
SMILES Code :C1=CC=C2C(=C1)C=NNC2=O
Melting Point :361 to 363 °F (NTP, 1992)
InChI Key : :IJAPPYDYQCXOEF-UHFFFAOYSA-N
Boiling Point :639 °F at 760 mmHg (NTP, 1992)
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 146.1 Da
LogP ≤ 5✓ 0.80
HBD ≤ 5✓ 1
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i60/100
Moderate — typical building block
Predicted LogP
i0.80log 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.