2-(4-ethynylphenyl)acetic acid

CAS No.：

Cat. No.: SC25838

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Product Name :2-(4-ethynylphenyl)acetic acid

Cat. No.: :SC25838

Purity / Specification :—

CAS No. :213622-93-6

MDL No. :MFCD13186675

Molecular Formula :C₁₀H₈O₂

LogP :1.70

Molecular Weight :160.17

TPSA :37.3

Category :Building Blocks

HSN Code :—

SMILES Code :C#CC1=CC=C(C=C1)CC(=O)O

Melting Point :—

InChI Key : :CHUNGOPSLGEUGA-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✓ 160.2 Da

LogP ≤ 5✓ 1.70

HBD ≤ 5✓ 1

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

66/100

Moderate — typical building block

Predicted LogP

1.70log 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.