5-ethyl-1H-imidazol-2-amine

• ChemBase ID: 804276
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: [nH]1c(ncc1CC)N
• Canonical SMILES: CCc1cnc([nH]1)N
• InChI: InChI=1S/C5H9N3/c1-2-4-3-7-5(6)8-4/h3H,2H2,1H3,(H3,6,7,8)
• InChIKey: RFDQETHJZZCIIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1H-imidazol-2-amine
• IUPAC Traditional name: 4-ethyl-3H-imidazol-2-amine
• Synonyms: 5-ETHYL-1H-IMIDAZOL-2-AMINE

Database IDs

• CAS Number: 19552-53-5

CALCULATED PROPERTIES

• Acid pKa: 14.017163
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6416228
• LogD (pH = 7.4): -0.6143269
• Log P: 0.43218356
• Molar Refractivity: 32.8602 cm^3
• Polarizability: 11.887865 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%