4-(1H-imidazol-2-yl)aniline

• ChemBase ID: 265149
• Molecular Formular: C9H9N3
• Molecular Mass: 159.18786
• Monoisotopic Mass: 159.0796473
• SMILES: c1(ncc[nH]1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1ncc[nH]1
• InChI: InChI=1S/C9H9N3/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H,10H2,(H,11,12)
• InChIKey: GSBDHQDPAGRRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-yl)aniline
• IUPAC Traditional name: 4-(1H-imidazol-2-yl)aniline
• Synonyms: 4-(1H-imidazol-2-yl)aniline

Database IDs

• CAS Number: 13682-33-2
• MDL Number: MFCD08668826
• PubChem SID: 164321059
• PubChem CID: 23506927

CALCULATED PROPERTIES

• Acid pKa: 12.81991
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.29440886
• LogD (pH = 7.4): 1.0090655
• Log P: 1.0506201
• Molar Refractivity: 58.8148 cm^3
• Polarizability: 18.558798 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.022

Product Information

• Purity: 95%