(2E)-3-[1-(2-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase ID: 280038
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1c(Br)cccc1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1ccccc1Br)C
• InChI: InChI=1S/C15H14BrNO2/c1-10-9-12(7-8-15(18)19)11(2)17(10)14-6-4-3-5-13(14)16/h3-9H,1-2H3,(H,18,19)/b8-7+
• InChIKey: ILZYDOFZBLHCJS-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[1-(2-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[1-(2-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylic acid

Database IDs

• MDL Number: MFCD08445237
• PubChem SID: 180665569
• PubChem CID: 16228642

CALCULATED PROPERTIES

• Acid pKa: 3.8910968
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1213017
• LogD (pH = 7.4): 0.45151234
• Log P: 3.7371
• Molar Refractivity: 90.7345 cm^3
• Polarizability: 30.424906 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.308

Product Information

• Purity: 95%