4,7-dichloroquinoline

CAS No.：

Cat. No.: SC251554

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Product Name :4,7-dichloroquinoline

Cat. No.: :SC251554

Purity / Specification :—

CAS No. :86-98-6

MDL No. :—

Molecular Formula :C₉H₅Cl₂N

LogP :3.60

Molecular Weight :198.05

TPSA :12.9

Category :API Impurities

HSN Code :—

SMILES Code :C1=CC2=C(C=CN=C2C=C1Cl)Cl

Melting Point :—

InChI Key : :HXEWMTXDBOQQKO-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 198.0 Da

LogP ≤ 5✓ 3.60

HBD ≤ 5✓ 0

HBA ≤ 10✓ 1

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

58/100

Moderate — typical building block

Predicted LogP

3.60log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 12.9Å² · 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.