5-fluoro-2-methyl-3-nitrobenzaldehyde
CAS No.：
Cat. No.: SC24743
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Product Name :5-fluoro-2-methyl-3-nitrobenzaldehyde
Cat. No.: :SC24743
Purity / Specification :—
CAS No. :1379210-24-8
MDL No. :—
Molecular Formula :C8H6FNO3
LogP :1.70
Molecular Weight :183.14
TPSA :62.9
Category :Building Blocks
HSN Code :—
SMILES Code :Cc1c(C=O)cc(F)cc1[N+](=O)[O-]
Melting Point :—
InChI Key : :RUFNWXXFCIKZBX-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✓ 183.1 Da
LogP ≤ 5✓ 1.70
HBD ≤ 5✓ 0
HBA ≤ 10✓ 4
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i78/100
Good drug-like profile
Predicted LogP
i1.70log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS± borderline
TPSA 62.9Ų · 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.