2-(1-methylimidazol-4-yl)acetic acid

CAS No.：

Cat. No.: SC251192

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Product Name :2-(1-methylimidazol-4-yl)acetic acid

Cat. No.: :SC251192

Purity / Specification :—

CAS No. :2625-49-2

MDL No. :MFCD08668290

Molecular Formula :C₆H₈N₂O₂

LogP :-0.50

Molecular Weight :140.14

TPSA :55.1

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CN1C=C(N=C1)CC(=O)O

Melting Point :—

InChI Key : :ZHCKPJGJQOPTLB-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✓ 140.1 Da

LogP ≤ 5✓ -0.50

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

55/100

Moderate — typical building block

Predicted LogP

-0.50log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 55.1Å² · 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.