1-oxo-2H-isoquinoline-4-carboxylic acid
CAS No.：
Cat. No.: SC251605
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Product Name :1-oxo-2H-isoquinoline-4-carboxylic acid
Cat. No.: :SC251605
Purity / Specification :—
CAS No. :34014-51-2
MDL No. :—
Molecular Formula :C10H7NO3
LogP :0.60
Molecular Weight :189.17
TPSA :66.4
Category :CRO / Contract Research
HSN Code :—
SMILES Code :O=C(O)c1c[nH]c(=O)c2ccccc12
Melting Point :—
InChI Key : :IMEDZEDITFIMAK-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✓ 189.2 Da
LogP ≤ 5✓ 0.60
HBD ≤ 5✓ 2
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i68/100
Moderate — typical building block
Predicted LogP
i0.60log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 66.4Ų · 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.