5-bromo-2-methyl-4-nitro-1H-imidazole

• ChemBase ID: 79425
• Molecular Formular: C4H4BrN3O2
• Molecular Mass: 205.99746
• Monoisotopic Mass: 204.94868838
• SMILES: n1c(C)[nH]c(c1[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1nc([nH]c1Br)C
• InChI: InChI=1S/C4H4BrN3O2/c1-2-6-3(5)4(7-2)8(9)10/h1H3,(H,6,7)
• InChIKey: YOJYWZSEUWUYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-4-nitro-1H-imidazole; 4-bromo-2-methyl-5-nitro-1H-imidazole
• IUPAC Traditional name: 4-bromo-2-methyl-5-nitro-3H-imidazole; 4-bromo-2-methyl-5-nitro-1H-imidazole
• Synonyms: 5-Bromo-2-methyl-4-nitro-1H-imidazole; 4-bromo-2-methyl-5-nitro-1H-imidazole

Database IDs

• CAS Number: 18874-52-7
• MDL Number: MFCD00156130; MFCD00464335
• PubChem SID: 162044188
• PubChem CID: 29322

CALCULATED PROPERTIES

• Acid pKa: 9.380938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9813401
• LogD (pH = 7.4): 0.9774318
• Log P: 0.98139036
• Molar Refractivity: 37.4923 cm^3
• Polarizability: 14.10661 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225(dec.)°C; 265 - 267°C
• Partition Coefficient: 1.515
• Hydrophobicity(logP): 0.695

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 97%; 98%