5-(4-methoxyphenyl)-1H-imidazol-2-amine

• ChemBase ID: 144091
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: COc1ccc(cc1)c1cnc([nH]1)N
• Canonical SMILES: COc1ccc(cc1)c1cnc([nH]1)N
• InChI: InChI=1S/C10H11N3O/c1-14-8-4-2-7(3-5-8)9-6-12-10(11)13-9/h2-6H,1H3,(H3,11,12,13)
• InChIKey: LLAWLJKKTBJSEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1H-imidazol-2-amine
• IUPAC Traditional name: 4-(4-methoxyphenyl)-3H-imidazol-2-amine
• Synonyms: 5-(4-Methoxyphenyl)-1H-imidazol-2-amine; 5-(4-methoxyphenyl)-1H-imidazol-2-amine

Database IDs

• CAS Number: 60472-20-0
• MDL Number: MFCD03308787; MFCD07382494
• PubChem SID: 162238308
• PubChem CID: 12733697

CALCULATED PROPERTIES

• Acid pKa: 12.716273
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.047675513
• LogD (pH = 7.4): 0.18760432
• Log P: 1.119655
• Molar Refractivity: 54.6634 cm^3
• Polarizability: 21.741425 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H11N3O

DETAILS

Sigma Aldrich - CBR00460

Other Notes
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Legal Information
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