methyl 2-bromo-1-methyl-1H-imidazole-5-carboxylate

• ChemBase ID: 61911
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: c1(n(c(nc1)Br)C)C(=O)OC
• Canonical SMILES: Cn1c(cnc1Br)C(=O)OC
• InChI: InChI=1S/C6H7BrN2O2/c1-9-4(5(10)11-2)3-8-6(9)7/h3H,1-2H3
• InChIKey: ZTQDLPCCSZIZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-1-methyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: methyl 2-bromo-3-methylimidazole-4-carboxylate
• Synonyms: 2-Bromo-3-methyl-3H-imidazole-4-carboxylic acid methyl ester; Methyl 2-bromo-1-methyl-1H-imidazole-5-carboxylate; 2-Bromo-5-(methoxycarbonyl)-1-methyl-1H-imidazole

Database IDs

• CAS Number: 120781-02-4
• MDL Number: MFCD02179563
• PubChem SID: 162027650
• PubChem CID: 26343677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0656738
• LogD (pH = 7.4): 1.065993
• Log P: 1.065997
• Molar Refractivity: 43.4371 cm^3
• Polarizability: 16.518885 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 71 °C; 70-71°C; 70-72°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%