(Z)-but-2-enoic acid
CAS No.：
Cat. No.: SC25903
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Product Name :(Z)-but-2-enoic acid
Cat. No.: :SC25903
Purity / Specification :—
CAS No. :503-64-0
MDL No. :—
Molecular Formula :C4H6O2
LogP :0.70
Molecular Weight :86.09
TPSA :37.3
Category :Building Blocks
HSN Code :—
SMILES Code :C/C=C\C(=O)O
Melting Point :14.6 °C
InChI Key : :LDHQCZJRKDOVOX-IHWYPQMZSA-N
Boiling Point :169.00 °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✓ 86.1 Da
LogP ≤ 5✓ 0.70
HBD ≤ 5✓ 1
HBA ≤ 10✓ 2
Max 1 violation allowed for oral bioavailability.
Drug-likeness Score
i54/100
Fragment / low drug-likeness
Predicted LogP
i0.70log units
Optimal range (0–3)
CNS Permeability
iClark model · J Pharm Sci, 1999
CNS+ likely
TPSA 37.3Ų · 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.