2-[4-(3-aminophenyl)-1H-imidazol-1-yl]ethan-1-ol

• ChemBase ID: 241225
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(cn(c1)CCO)c1cc(N)ccc1
• Canonical SMILES: OCCn1cnc(c1)c1cccc(c1)N
• InChI: InChI=1S/C11H13N3O/c12-10-3-1-2-9(6-10)11-7-14(4-5-15)8-13-11/h1-3,6-8,15H,4-5,12H2
• InChIKey: XZFQIKGDXLMCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-aminophenyl)-1H-imidazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(3-aminophenyl)imidazol-1-yl]ethanol
• Synonyms: 2-[4-(3-aminophenyl)-1H-imidazol-1-yl]ethan-1-ol

Database IDs

• MDL Number: MFCD22578466
• PubChem SID: 164297135
• PubChem CID: 71756734

CALCULATED PROPERTIES

• Acid pKa: 15.461684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2122664
• LogD (pH = 7.4): 0.5839641
• Log P: 0.59249955
• Molar Refractivity: 59.6664 cm^3
• Polarizability: 23.46315 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.214

Product Information

• Purity: 95%