Methyl 4-(aminomethyl)benzoate

CAS No.：

Cat. No.: SC24619

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Product Name :Methyl 4-(aminomethyl)benzoate

Cat. No.: :SC24619

Purity / Specification :—

CAS No. :18469-52-8

MDL No. :MFCD0046879

Molecular Formula :C₉H₁₁NO₂

LogP :1.20

Molecular Weight :165.19

TPSA :52.3

Category :Building Blocks

HSN Code :—

SMILES Code :COC(=O)c1ccc(CN)cc1

Melting Point :—

InChI Key : :AQBJGAUQEJFPKZ-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✓ 165.2 Da

LogP ≤ 5✓ 1.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

69/100

Moderate — typical building block

Predicted LogP

1.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 52.3Å² · 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.