ethyl 5-amino-1-(2-methoxy-2-oxoethyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 181293
• Molecular Formular: C9H13N3O4
• Molecular Mass: 227.21722
• Monoisotopic Mass: 227.09060591
• SMILES: c1(c(n(cn1)CC(=O)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncn(c1N)CC(=O)OC
• InChI: InChI=1S/C9H13N3O4/c1-3-16-9(14)7-8(10)12(5-11-7)4-6(13)15-2/h5H,3-4,10H2,1-2H3
• InChIKey: BUWGMXCUEWJCHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(2-methoxy-2-oxoethyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(2-methoxy-2-oxoethyl)imidazole-4-carboxylate

Database IDs

• PubChem SID: 164237203
• PubChem CID: 927662

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.079938844
• LogD (pH = 7.4): 0.15454346
• Log P: 0.15882953
• Molar Refractivity: 55.1188 cm^3
• Polarizability: 21.000048 Å^3
• Polar Surface Area: 96.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds