3-chloropyrazine-2-carbaldehyde
CAS No.：
Cat. No.: SC251123
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Product Name :3-chloropyrazine-2-carbaldehyde
Cat. No.: :SC251123
Purity / Specification :—
CAS No. :121246-96-6
MDL No. :—
Molecular Formula :C5H3ClN2O
LogP :0.50
Molecular Weight :142.54
TPSA :42.9
Category :CRO / Contract Research
HSN Code :—
SMILES Code :O=Cc1nccnc1Cl
Melting Point :—
InChI Key : :QRVSQUNWTBLLOC-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✓ 142.5 Da
LogP ≤ 5✓ 0.50
HBD ≤ 5✓ 0
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i61/100
Moderate — typical building block
Predicted LogP
i0.50log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 42.9Ų · 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.