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

• ChemBase ID: 268024
• Molecular Formular: C13H13BrN2O2
• Molecular Mass: 309.15852
• Monoisotopic Mass: 308.01603967
• SMILES: c1(C(=O)N(Cc2ccc(cc2)O)C)cc(c[nH]1)Br
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1[nH]cc(c1)Br)C
• InChI: InChI=1S/C13H13BrN2O2/c1-16(8-9-2-4-11(17)5-3-9)13(18)12-6-10(14)7-15-12/h2-7,15,17H,8H2,1H3
• InChIKey: JDFSOILZFMPSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12849773
• PubChem SID: 164323934
• PubChem CID: 47003198

CALCULATED PROPERTIES

• Acid pKa: 9.48826
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4607396
• LogD (pH = 7.4): 2.4572747
• Log P: 2.460784
• Molar Refractivity: 73.7824 cm^3
• Polarizability: 27.580383 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.106

Product Information

• Purity: 95%