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

• ChemBase ID: 803068
• Molecular Formular: C5H5BrN2O2
• Molecular Mass: 205.0094
• Monoisotopic Mass: 203.95343941
• SMILES: n1(c(ncc1C(=O)O)Br)C
• Canonical SMILES: Cn1c(cnc1Br)C(=O)O
• InChI: InChI=1S/C5H5BrN2O2/c1-8-3(4(9)10)2-7-5(8)6/h2H,1H3,(H,9,10)
• InChIKey: YFIVDPHEUDUMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-methyl-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-bromo-3-methylimidazole-4-carboxylic acid
• Synonyms: 2-BROMO-1-METHYL-1H-IMIDAZOLE-5-CARBOXYLIC ACID

Database IDs

• CAS Number: 852180-96-2

CALCULATED PROPERTIES

• Acid pKa: 3.5325363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4936332
• LogD (pH = 7.4): -2.7122855
• Log P: 0.3102117
• Molar Refractivity: 38.668 cm^3
• Polarizability: 14.526794 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%