4-bromo-N-[(2-hydroxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 266430
• Molecular Formular: C13H13BrN2O2
• Molecular Mass: 309.15852
• Monoisotopic Mass: 308.01603967
• SMILES: c1(C(=O)N(Cc2c(O)cccc2)C)cc(c[nH]1)Br
• Canonical SMILES: Brc1c[nH]c(c1)C(=O)N(Cc1ccccc1O)C
• InChI: InChI=1S/C13H13BrN2O2/c1-16(8-9-4-2-3-5-12(9)17)13(18)11-6-10(14)7-15-11/h2-7,15,17H,8H2,1H3
• InChIKey: HPKKZQBEXGIHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-[(2-hydroxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-bromo-N-[(2-hydroxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide
• Synonyms: 4-bromo-N-[(2-hydroxyphenyl)methyl]-N-methyl-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD13154058
• PubChem SID: 164322340
• PubChem CID: 47002696

CALCULATED PROPERTIES

• Acid pKa: 9.226937
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.460703
• LogD (pH = 7.4): 2.4544017
• Log P: 2.460784
• Molar Refractivity: 73.7824 cm^3
• Polarizability: 27.58061 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.056

Product Information

• Purity: 95%