1-(4-bromophenyl)-1H-imidazole-4-carboxylic acid

• ChemBase ID: 243425
• Molecular Formular: C10H7BrN2O2
• Molecular Mass: 267.07878
• Monoisotopic Mass: 265.96908947
• SMILES: c1(ncn(c1)c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)n1cnc(c1)C(=O)O
• InChI: InChI=1S/C10H7BrN2O2/c11-7-1-3-8(4-2-7)13-5-9(10(14)15)12-6-13/h1-6H,(H,14,15)
• InChIKey: BOXLOBBFTWDLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-1H-imidazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)imidazole-4-carboxylic acid
• Synonyms: 1-(4-bromophenyl)-1H-imidazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16666931
• PubChem SID: 164299335
• PubChem CID: 23445113

CALCULATED PROPERTIES

• Acid pKa: 1.2176201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04886397
• LogD (pH = 7.4): -1.3589615
• Log P: 0.20681255
• Molar Refractivity: 68.5134 cm^3
• Polarizability: 22.609753 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.255

Product Information

• Purity: 95%