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

• ChemBase ID: 798325
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(cnc(c1C(=O)OCC)N)C
• Canonical SMILES: CCOC(=O)c1c(N)ncn1C
• InChI: InChI=1S/C7H11N3O2/c1-3-12-7(11)5-6(8)9-4-10(5)2/h4H,3,8H2,1-2H3
• InChIKey: QJLWGJATIFSXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-1-methyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3-methylimidazole-4-carboxylate
• Synonyms: ethyl 4-amino-1-methyl-1h-imidazole-5-carboxylate

Database IDs

• CAS Number: 61982-18-1

CALCULATED PROPERTIES

• Acid pKa: 18.015154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7278397
• LogD (pH = 7.4): 0.77364695
• Log P: 0.77426946
• Molar Refractivity: 45.5748 cm^3
• Polarizability: 16.382822 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%