ethyl 5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxylate

• ChemBase ID: 245342
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: c1(c(n(cn1)c1cnccc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncn(c1N)c1cccnc1
• InChI: InChI=1S/C11H12N4O2/c1-2-17-11(16)9-10(12)15(7-14-9)8-4-3-5-13-6-8/h3-7H,2,12H2,1H3
• InChIKey: RJRFOAJQFLWZII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(pyridin-3-yl)imidazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD11983397
• PubChem SID: 164301252
• PubChem CID: 42647388

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24249133
• LogD (pH = 7.4): 0.043060035
• Log P: 0.0477
• Molar Refractivity: 72.2051 cm^3
• Polarizability: 23.945393 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.358

Product Information

• Purity: 95%