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

• ChemBase ID: 75890
• Molecular Formular: C4H5BrN2
• Molecular Mass: 160.9999
• Monoisotopic Mass: 159.96361017
• SMILES: n1c[nH]c(c1Br)C
• Canonical SMILES: Brc1nc[nH]c1C
• InChI: InChI=1S/C4H5BrN2/c1-3-4(5)7-2-6-3/h2H,1H3,(H,6,7)
• InChIKey: APWKDMLCPWYWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15813-08-8
• MDL Number: MFCD06659898
• PubChem SID: 162040808
• PubChem CID: 594881

CALCULATED PROPERTIES

• Acid pKa: 12.675205
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.052502878
• LogD (pH = 7.4): 0.4455863
• Log P: 0.45525408
• Molar Refractivity: 31.0091 cm^3
• Polarizability: 11.919551 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 97%