3-chloroisoquinoline-6-carboxylic acid
CAS No.：
Cat. No.: SC24682
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Product Name :3-chloroisoquinoline-6-carboxylic acid
Cat. No.: :SC24682
Purity / Specification :—
CAS No. :1256794-71-4
MDL No. :MFCD18260383
Molecular Formula :C10H6ClNO2
LogP :2.60
Molecular Weight :207.61
TPSA :50.2
Category :Building Blocks
HSN Code :—
SMILES Code :O=C(O)c1ccc2cnc(Cl)cc2c1
Melting Point :—
InChI Key : :XYHYBNUDOGWNRA-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✓ 207.6 Da
LogP ≤ 5✓ 2.60
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i80/100
Good drug-like profile
Predicted LogP
i2.60log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 50.2Ų · 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.