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

• ChemBase ID: 266314
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(c(ncn1C)c1ccccc1)N
• Canonical SMILES: Cn1cnc(c1N)c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-13-7-12-9(10(13)11)8-5-3-2-4-6-8/h2-7H,11H2,1H3
• InChIKey: MHXFPFAWRSKVLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-phenyl-1H-imidazol-5-amine
• IUPAC Traditional name: 3-methyl-5-phenylimidazol-4-amine
• Synonyms: 1-methyl-4-phenyl-1H-imidazol-5-amine

Database IDs

• CAS Number: 1039984-25-2
• MDL Number: MFCD11186826
• PubChem SID: 164322224
• PubChem CID: 43115262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39523163
• LogD (pH = 7.4): 1.1812031
• Log P: 1.3718926
• Molar Refractivity: 52.6274 cm^3
• Polarizability: 21.036339 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%