Methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate

CAS No.：

Cat. No.: SC251577

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Product Name :Methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate

Cat. No.: :SC251577

Purity / Specification :—

CAS No. :114431-72-0

MDL No. :—

Molecular Formula :C₁₃H₁₅NO₃

LogP :1.80

Molecular Weight :233.27

TPSA :46.6

Category :API Impurities

HSN Code :—

SMILES Code :CN(C)/C=C/C(=O)C1=CC=C(C=C1)C(=O)OC

Melting Point :—

InChI Key : :LRDCVLADWWVIHL-CMDGGOBGSA-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✓ 233.3 Da

LogP ≤ 5✓ 1.80

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

82/100

Good drug-like profile

Predicted LogP

1.80log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 46.6Å² · 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.