4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile
CAS No.：
Cat. No.: SC24641
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Product Name :4-methoxy-1-methyl-2-oxopyridine-3-carbonitrile
Cat. No.: :SC24641
Purity / Specification :—
CAS No. :524-40-3
MDL No. :MFCD00171320
Molecular Formula :C8H8N2O2
LogP :0.27
Molecular Weight :164.16
TPSA :53.3
Category :Building Blocks
HSN Code :—
SMILES Code :COc1ccn(C)c(=O)c1C#N
Melting Point :201.5 °C
InChI Key : :PETSAYFQSGAEQY-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✓ 164.2 Da
LogP ≤ 5✓ 0.27
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i64/100
Moderate — typical building block
Predicted LogP
i0.27log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 53.3Ų · 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.