ethyl 5-amino-1-benzyl-1H-imidazole-4-carboxylate

• ChemBase ID: 29872
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c(ncn1Cc1ccccc1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1ncn(c1N)Cc1ccccc1
• InChI: InChI=1S/C13H15N3O2/c1-2-18-13(17)11-12(14)16(9-15-11)8-10-6-4-3-5-7-10/h3-7,9H,2,8,14H2,1H3
• InChIKey: CJCXZTWYOFENDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-benzyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-benzylimidazole-4-carboxylate
• Synonyms: Ethyl 5-amino-1-benzyl-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 68462-61-3
• MDL Number: MFCD03406879
• PubChem SID: 160993179
• PubChem CID: 2815691

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0024261
• LogD (pH = 7.4): 2.254671
• Log P: 2.2594252
• Molar Refractivity: 68.8777 cm^3
• Polarizability: 25.917439 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%