2-(1H-imidazol-2-yl)aniline

• ChemBase ID: 285047
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(c2c(N)cccc2)ncc[nH]1
• Canonical SMILES: Nc1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C9H9N3/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h1-6H,10H2,(H,11,12)
• InChIKey: OHXHFXHOPMUAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)aniline
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)aniline
• Synonyms: 2-(1H-imidazol-2-yl)aniline

Database IDs

• MDL Number: MFCD08668827
• PubChem SID: 180670578
• PubChem CID: 15620500

CALCULATED PROPERTIES

• Acid pKa: 12.60682
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.40615395
• LogD (pH = 7.4): 1.0245265
• Log P: 1.0506201
• Molar Refractivity: 58.8148 cm^3
• Polarizability: 18.562868 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%