1-benzyl-2-bromo-1H-imidazole-5-carboxylic acid

• ChemBase ID: 803080
• Molecular Formular: C11H9BrN2O2
• Molecular Mass: 281.10536
• Monoisotopic Mass: 279.98473954
• SMILES: n1c(n(c(c1)C(=O)O)Cc1ccccc1)Br
• Canonical SMILES: OC(=O)c1cnc(n1Cc1ccccc1)Br
• InChI: InChI=1S/C11H9BrN2O2/c12-11-13-6-9(10(15)16)14(11)7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)
• InChIKey: NWRCSZPDZPVALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-bromo-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-benzyl-2-bromoimidazole-4-carboxylic acid
• Synonyms: 3-BENZYL-2-BROMO-3H-IMIDAZOLE-4-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4966645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2232964
• LogD (pH = 7.4): -0.9894601
• Log P: 2.0571253
• Molar Refractivity: 63.2806 cm^3
• Polarizability: 23.828953 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%