4,5-dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate

• ChemBase ID: 64304
• Molecular Formular: C7H7BrN2O4
• Molecular Mass: 263.04548
• Monoisotopic Mass: 261.95891871
• SMILES: c1(c([nH]c(n1)Br)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c(nc1C(=O)OC)Br
• InChI: InChI=1S/C7H7BrN2O4/c1-13-5(11)3-4(6(12)14-2)10-7(8)9-3/h1-2H3,(H,9,10)
• InChIKey: JMXUWJPKHDKROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate
• Synonyms: Dimethyl 2-bromo-1H-imidazole-4,5-dicarboxylate; dimethyl 2-bromoimidazole-4,5-dicarboxylate

Database IDs

• CAS Number: 705280-65-5
• MDL Number: MFCD09702026
• PubChem SID: 162030043
• PubChem CID: 21947693

CALCULATED PROPERTIES

• Polarizability: 19.368385 Å^3
• Polar Surface Area: 81.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.1341546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1330313
• LogD (pH = 7.4): 0.12007307
• Log P: 1.0316483
• Molar Refractivity: 50.1937 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%