1,2-dimethyl-4-phenyl-1H-imidazol-5-amine

• ChemBase ID: 266594
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: c1(n(c(nc1c1ccccc1)C)C)N
• Canonical SMILES: Cn1c(C)nc(c1N)c1ccccc1
• InChI: InChI=1S/C11H13N3/c1-8-13-10(11(12)14(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3
• InChIKey: PVFLXEHLJLHKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-4-phenyl-1H-imidazol-5-amine
• IUPAC Traditional name: 2,3-dimethyl-5-phenylimidazol-4-amine
• Synonyms: 1,2-dimethyl-4-phenyl-1H-imidazol-5-amine

Database IDs

• CAS Number: 1040040-76-3
• MDL Number: MFCD11186827
• PubChem SID: 164322504
• PubChem CID: 43115263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.061515503
• LogD (pH = 7.4): 1.1135356
• Log P: 1.4949573
• Molar Refractivity: 57.0681 cm^3
• Polarizability: 22.800674 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%