3-[(2-13C,1,3-15N2)-1H-imidazol-4-ylmethyl]-2-methylbenzoic acid

• ChemBase ID: 163725
• Molecular Formular: C12H12N2O2
• Molecular Mass: 219.21535263
• Monoisotopic Mass: 219.08730226
• SMILES: c1c(c(c(cc1)C(=O)O)C)Cc1[15n][13cH][15nH]c1
• Canonical SMILES: OC(=O)c1cccc(c1C)Cc1c[15nH][13cH][15n]1
• InChI: InChI=1S/C12H12N2O2/c1-8-9(5-10-6-13-7-14-10)3-2-4-11(8)12(15)16/h2-4,6-7H,5H2,1H3,(H,13,14)(H,15,16)/i7+1,13+1,14+1
• InChIKey: UYLYCKVCJPJDEL-BRALYQIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-^1^3C,1,3-^1^5N₂)-1H-imidazol-4-ylmethyl]-2-methylbenzoic acid
• IUPAC Traditional name: 3-[(2-^1^3C,1,3-^1^5N₂)-1H-imidazol-4-ylmethyl]-2-methylbenzoic acid
• Synonyms: 3-(1H-Imidazol-5-ylmethyl)-2-methylbenzoic Acid-13C,15N2; 3-Carboxy Detomidine-13C,15N2

Database IDs

• PubChem SID: 162257860
• PubChem CID: 71314531

CALCULATED PROPERTIES

• Acid pKa: 3.9363334
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.69851893
• LogD (pH = 7.4): -0.11217923
• Log P: 0.7340578
• Molar Refractivity: 60.6236 cm^3
• Polarizability: 22.595058 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C177917

The major labelled metabolite of the drug Detomidine.

REFERENCES

• Salonen, J.S., et al.: Eur. J. Drug Metab. Pharmacokinet., 13, 59 (1988)