3-(1H-imidazol-5-yl)aniline

• ChemBase ID: 308963
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1([nH]cnc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C9H9N3/c10-8-3-1-2-7(4-8)9-5-11-6-12-9/h1-6H,10H2,(H,11,12)
• InChIKey: OEIQSFWIRHWDIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-5-yl)aniline
• IUPAC Traditional name: 3-(3H-imidazol-4-yl)aniline
• Synonyms: 3-(1H-imidazol-5-yl)aniline

Database IDs

• CAS Number: 83184-01-4
• MDL Number: MFCD08669130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.075537145
• LogD (pH = 7.4): 0.54595566
• Log P: 0.59307635
• Molar Refractivity: 48.7269 cm^3
• Polarizability: 19.268154 Å^3
• Polar Surface Area: 54.7 Å^2