Methyl 2-(2,6-dimethylanilino)propanoate
CAS No.：
Cat. No.: SC251259
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Product Name :Methyl 2-(2,6-dimethylanilino)propanoate
Cat. No.: :SC251259
Purity / Specification :—
CAS No. :52888-49-0
MDL No. :—
Molecular Formula :C12H17NO2
LogP :3.00
Molecular Weight :207.27
TPSA :38.3
Category :CRO / Contract Research
HSN Code :—
SMILES Code :CC1=C(C(=CC=C1)C)NC(C)C(=O)OC
Melting Point :—
InChI Key : :NEOYGRJJOGVQPO-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✓ 207.3 Da
LogP ≤ 5✓ 3.00
HBD ≤ 5✓ 1
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i74/100
Good drug-like profile
Predicted LogP
i3.00log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 38.3Ų · 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.