5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

• ChemBase ID: 312795
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c1c(c(c(cc1)C)C)[C@@H](c1[nH]cnc1)C
• Canonical SMILES: Cc1cccc(c1C)[C@@H](c1cnc[nH]1)C
• InChI: InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
• InChIKey: CUHVIMMYOGQXCV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
• IUPAC Traditional name: dexmedetomidine
• Synonyms: Dexmedetomidine

Database IDs

• CAS Number: 113775-47-6

CALCULATED PROPERTIES

• Acid pKa: 13.1336355
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5437615
• LogD (pH = 7.4): 2.9845104
• Log P: 3.102479
• Molar Refractivity: 63.3355 cm^3
• Polarizability: 23.891598 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Adrenergic Receptor

Product Information

• Salt Data: Free Base