6-bromo-1-oxo-2,3-dihydroindene-4-carboxylic acid
CAS No.：
Cat. No.: SC23334
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Product Name :6-bromo-1-oxo-2,3-dihydroindene-4-carboxylic acid
Cat. No.: :SC23334
Purity / Specification :—
CAS No. :866848-85-3
MDL No. :MFCD18647965
Molecular Formula :C10H7BrO3
LogP :1.90
Molecular Weight :255.07
TPSA :54.4
Category :Building Blocks
HSN Code :—
SMILES Code :O=C(O)c1cc(Br)cc2c1CCC2=O
Melting Point :—
InChI Key : :OIDIHMHLTYUHPH-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✓ 255.1 Da
LogP ≤ 5✓ 1.90
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i88/100
Excellent drug-like profile
Predicted LogP
i1.90log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 54.4Ų · 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.