3-methylbut-2-enoic acid

CAS No.：

Cat. No.: SC25864

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Product Name :3-methylbut-2-enoic acid

Cat. No.: :SC25864

Purity / Specification :—

CAS No. :541-47-9

MDL No. :—

Molecular Formula :C₅H₈O₂

LogP :1.20

Molecular Weight :100.12

TPSA :37.3

Category :Building Blocks

HSN Code :—

SMILES Code :CC(C)=CC(=O)O

Melting Point :65 °C

InChI Key : :YYPNJNDODFVZLE-UHFFFAOYSA-N

Boiling Point :195.00 to 197.00 °C. @ 760.00 mm Hg

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✓ 100.1 Da

LogP ≤ 5✓ 1.20

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

59/100

Moderate — typical building block

Predicted LogP

1.20log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 37.3Å² · 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.