2,4-dimethyl 5-(bromomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate

• ChemBase ID: 238765
• Molecular Formular: C10H12BrNO4
• Molecular Mass: 290.11058
• Monoisotopic Mass: 288.99496987
• SMILES: c1(c(c([nH]c1CBr)C(=O)OC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c(c(c1C)C(=O)OC)CBr
• InChI: InChI=1S/C10H12BrNO4/c1-5-7(9(13)15-2)6(4-11)12-8(5)10(14)16-3/h12H,4H2,1-3H3
• InChIKey: IXXORIZODPYQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl 5-(bromomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
• IUPAC Traditional name: 2,4-dimethyl 5-(bromomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
• Synonyms: dimethyl 5-(bromomethyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate

Database IDs

• MDL Number: MFCD06355942
• PubChem SID: 164294675
• PubChem CID: 2492675

CALCULATED PROPERTIES

• Acid pKa: 9.112829
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.186152
• LogD (pH = 7.4): 2.178942
• Log P: 2.1862447
• Molar Refractivity: 62.514 cm^3
• Polarizability: 23.459726 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.518

Product Information

• Purity: 95%