Methyl 3-(aminomethyl)benzoate;hydrochloride
CAS No.：
Cat. No.: SC24623
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Product Name :Methyl 3-(aminomethyl)benzoate;hydrochloride
Cat. No.: :SC24623
Purity / Specification :—
CAS No. :17841-68-8
MDL No. :MFCD0403917
Molecular Formula :C9H12ClNO2
LogP :1.35
Molecular Weight :201.65
TPSA :52.3
Category :Building Blocks
HSN Code :—
SMILES Code :COC(=O)c1cccc(CN)c1.Cl
Melting Point :—
InChI Key : :UOWRPTFJISFGPI-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✓ 201.7 Da
LogP ≤ 5✓ 1.35
HBD ≤ 5✓ 2
HBA ≤ 10✓ 3
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i73/100
Good drug-like profile
Predicted LogP
i1.35log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 52.3Ų · 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.