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

• ChemBase ID: 144092
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: Cc1ccc(cc1)c1cnc([nH]1)N
• Canonical SMILES: Cc1ccc(cc1)c1cnc([nH]1)N
• InChI: InChI=1S/C10H11N3/c1-7-2-4-8(5-3-7)9-6-12-10(11)13-9/h2-6H,1H3,(H3,11,12,13)
• InChIKey: WUUWJSLGMMTAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 60472-16-4
• MDL Number: MFCD03308785; MFCD07382493
• PubChem SID: 162238309
• PubChem CID: 12733696

CALCULATED PROPERTIES

• Acid pKa: 12.688383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.71883416
• LogD (pH = 7.4): 0.86221546
• Log P: 1.7907478
• Molar Refractivity: 53.2414 cm^3
• Polarizability: 21.026009 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H11N3

DETAILS

Sigma Aldrich - CBR00536

Other Notes
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Legal Information
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