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

• ChemBase ID: 309339
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: c1(ncc[nH]1)C(N)C
• Canonical SMILES: CC(c1ncc[nH]1)N
• InChI: InChI=1S/C5H9N3/c1-4(6)5-7-2-3-8-5/h2-4H,6H2,1H3,(H,7,8)
• InChIKey: IIRFPANPYNPFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1154736-07-8
• MDL Number: MFCD08668186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9925728
• LogD (pH = 7.4): -1.3949099
• Log P: -0.3775251
• Molar Refractivity: 31.3071 cm^3
• Polarizability: 12.346881 Å^3
• Polar Surface Area: 54.7 Å^2