2-phenylethyl 3-methylbut-2-enoate
CAS No.：
Cat. No.: SC24700
Available on Request
Price on Request
Contact us for pricing, MOQ, and lead time
Product Name :2-phenylethyl 3-methylbut-2-enoate
Cat. No.: :SC24700
Purity / Specification :—
CAS No. :42078-65-9
MDL No. :—
Molecular Formula :C13H15O2-
LogP :3.70
Molecular Weight :203.26
TPSA :26.3
Category :Building Blocks
HSN Code :—
SMILES Code :CC(C)=C(CCc1ccccc1)C(=O)[O-]
Melting Point :—
InChI Key : :ZNEYUJMENIHKED-UHFFFAOYSA-M
Boiling Point :285.00 to 287.00 °C. @ 760.00 mm Hg
Application Note
AI GeneratedGenerated by AI. Verify before use in regulatory documents.
Lipinski & ADMET Properties
Computational estimateLipinski Rule of 5
iMW ≤ 500 Da✓ 203.3 Da
LogP ≤ 5✓ 3.70
HBD ≤ 5✓ 0
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i61/100
Moderate — typical building block
Predicted LogP
i3.70log units
Lipophilic
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 26.3Ų · 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.