Methyl 2-bromo-3,5-dimethoxybenzoate

CAS No.：

Cat. No.: SC261763

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Product Name :Methyl 2-bromo-3,5-dimethoxybenzoate

Cat. No.: :SC261763

Purity / Specification :—

CAS No. :19491-18-0

MDL No. :—

Molecular Formula :C₁₀H₁₁BrO₄

LogP :2.40

Molecular Weight :275.10

TPSA :44.8

Category :Drug Discovery

HSN Code :—

SMILES Code :COC(=O)c1cc(OC)cc(OC)c1Br

Melting Point :—

InChI Key : :HQWVUYIQYUMGDT-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✓ 275.1 Da

LogP ≤ 5✓ 2.40

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

91/100

Excellent drug-like profile

Predicted LogP

2.40log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 44.8Å² · 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.