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

• ChemBase ID: 798408
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: [nH]1c(ncc1)[C@@H](C)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)[C@@H](c1ncc[nH]1)C
• InChI: InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-14-7-8-15-13/h4-8,11H,1-3H3,(H,14,15)/t11-/m0/s1
• InChIKey: FXJRDUKXWHFPND-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
• IUPAC Traditional name: demiditraz
• Synonyms: 2-((1s)-1-(2,3-dimethylphenyl)ethyl)-1h-imidazole

Database IDs

• CAS Number: 944263-65-4

CALCULATED PROPERTIES

• Acid pKa: 13.307774
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.447138
• LogD (pH = 7.4): 3.2645802
• Log P: 3.3820095
• Molar Refractivity: 62.8323 cm^3
• Polarizability: 23.891104 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%