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

• ChemBase ID: 814608
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: n1(cnc(c1N)C(=O)OCC)C1CC1
• Canonical SMILES: CCOC(=O)c1ncn(c1N)C1CC1
• InChI: InChI=1S/C9H13N3O2/c1-2-14-9(13)7-8(10)12(5-11-7)6-3-4-6/h5-6H,2-4,10H2,1H3
• InChIKey: ZKUCKYQUOXAMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-cyclopropyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-cyclopropylimidazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-cyclopropyl-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 852854-29-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7388996
• LogD (pH = 7.4): 0.9956398
• Log P: 1.0005167
• Molar Refractivity: 51.4763 cm^3
• Polarizability: 19.326221 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%