4-methyl-5-phenyl-1H-imidazol-2-amine

• ChemBase ID: 804279
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: [nH]1c(nc(c1c1ccccc1)C)N
• Canonical SMILES: Cc1nc([nH]c1c1ccccc1)N
• InChI: InChI=1S/C10H11N3/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H3,11,12,13)
• InChIKey: YBSODXQOFIZDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-phenyl-1H-imidazol-2-amine
• IUPAC Traditional name: 4-methyl-5-phenyl-1H-imidazol-2-amine
• Synonyms: 4-METHYL-5-PHENYL-1H-IMIDAZOL-2-AMINE

Database IDs

• CAS Number: 6646-80-6

CALCULATED PROPERTIES

• Acid pKa: 13.962545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.12084484
• LogD (pH = 7.4): 0.3212277
• Log P: 1.4086965
• Molar Refractivity: 52.7917 cm^3
• Polarizability: 21.025183 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%