5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one

CAS No.：

Cat. No.: SC251517

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Product Name :5-(1-aminoethyl)-1,3-dihydrobenzimidazol-2-one

Cat. No.: :SC251517

Purity / Specification :—

CAS No. :916201-63-3

MDL No. :—

Molecular Formula :C₉H₁₁N₃O

LogP :-0.20

Molecular Weight :177.21

TPSA :67.2

Category :CRO / Contract Research

HSN Code :—

SMILES Code :CC(N)c1ccc2[nH]c(=O)[nH]c2c1

Melting Point :—

InChI Key : :TVMDKCSLHDNETL-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✓ 177.2 Da

LogP ≤ 5✓ -0.20

HBD ≤ 5✓ 3

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

57/100

Moderate — typical building block

Predicted LogP

-0.20log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 67.2Å² · 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.