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

• ChemBase ID: 30722
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: n1(c(cnc1N)c1ccccc1)C
• Canonical SMILES: Cn1c(N)ncc1c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-13-9(7-12-10(13)11)8-5-3-2-4-6-8/h2-7H,1H3,(H2,11,12)
• InChIKey: JCXDQWPBUIEPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenyl-1H-imidazol-2-amine
• IUPAC Traditional name: 1-methyl-5-phenylimidazol-2-amine
• Synonyms: 1-Methyl-5-phenyl-1H-imidazol-2-ylamine

Database IDs

• CAS Number: 787586-80-5
• MDL Number: MFCD05668690
• PubChem SID: 160994029
• PubChem CID: 1132927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.43007535
• LogD (pH = 7.4): 0.6211919
• Log P: 1.5010024
• Molar Refractivity: 53.0969 cm^3
• Polarizability: 21.023817 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false