Ethyl 4-(2-cyanopropan-2-yl)benzoate

CAS No.：

Cat. No.: SC251106

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Product Name :Ethyl 4-(2-cyanopropan-2-yl)benzoate

Cat. No.: :SC251106

Purity / Specification :—

CAS No. :1309580-85-5

MDL No. :—

Molecular Formula :C₁₃H₁₅NO₂

LogP :2.70

Molecular Weight :217.27

TPSA :50.1

Category :Building Blocks

HSN Code :—

SMILES Code :CCOC(=O)c1ccc(C(C)(C)C#N)cc1

Melting Point :—

InChI Key : :KBOFVNJJDLNWIV-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✓ 217.3 Da

LogP ≤ 5✓ 2.70

HBD ≤ 5✓ 0

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

82/100

Good drug-like profile

Predicted LogP

2.70log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 50.1Å² · 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.