2-(1H-imidazol-2-yl)ethan-1-amine

• ChemBase ID: 307252
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1c([nH]cc1)CCN
• Canonical SMILES: NCCc1ncc[nH]1
• InChI: InChI=1S/C5H9N3/c6-2-1-5-7-3-4-8-5/h3-4H,1-2,6H2,(H,7,8)
• InChIKey: DEURIUYJZZLADZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)ethanamine
• Synonyms: 2-(1H-imidazol-2-yl)ethanamine

Database IDs

• CAS Number: 19225-96-8
• MDL Number: MFCD02181046

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.5517993
• LogD (pH = 7.4): -2.9907038
• Log P: -0.70927656
• Molar Refractivity: 31.5126 cm^3
• Polarizability: 12.271351 Å^3
• Polar Surface Area: 54.7 Å^2
• Acid pKa: 13.646391
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%