3-(4,5-dihydro-1H-imidazol-2-yl)anilinium 4-methylbenzene-1-sulfonate

• ChemBase ID: 73473
• Molecular Formular: C16H18N3O3S
• Molecular Mass: 332.39742
• Monoisotopic Mass: 332.10688745
• SMILES: N1=C(c2cccc(c2)[NH2+])NCC1.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: [NH2+]c1cccc(c1)C1=NCCN1.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C9H11N3.C7H8O3S/c10-8-3-1-2-7(6-8)9-11-4-5-12-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6H,4-5,10H2,(H,11,12);2-5H,1H3,(H,8,9,10)
• InChIKey: LQWDYNZEXCENCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dihydro-1H-imidazol-2-yl)anilinium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 3-(4,5-dihydro-1H-imidazol-2-yl)anilinium tosylate
• Synonyms: 2-(3-Aminophenyl)-1-imidazoline 4-toluenesulphonate; 3-(4,5-Dihydro-1H-imidazol-2-yl)anilinium 4-methylbenzenesulphonate

Database IDs

• MDL Number: MFCD01566551
• PubChem SID: 162038392
• PubChem CID: 2735394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0156431
• LogD (pH = 7.4): -1.7049938
• Log P: 0.39454886
• Molar Refractivity: 59.9491 cm^3
• Polarizability: 18.407627 Å^3
• Polar Surface Area: 52.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-174°C

Safety Information

• Storage Warning: Irritant