5-bromo-1-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 290408
• Molecular Formular: C13H12BrNO3
• Molecular Mass: 310.14328
• Monoisotopic Mass: 309.00005525
• SMILES: O=C(c1ccc(Br)n1Cc1ccc(OC)cc1)O
• Canonical SMILES: COc1ccc(cc1)Cn1c(Br)ccc1C(=O)O
• InChI: InChI=1S/C13H12BrNO3/c1-18-10-4-2-9(3-5-10)8-15-11(13(16)17)6-7-12(15)14/h2-7H,8H2,1H3,(H,16,17)
• InChIKey: JCDFRDVOMCCEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-1-[(4-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
• Synonyms: 5-Bromo-1-(4-methoxybenzyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 1133116-25-2
• PubChem SID: 180675939
• PubChem CID: 46739399

CALCULATED PROPERTIES

• Acid pKa: 3.3839972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7874314
• LogD (pH = 7.4): -0.51660514
• Log P: 2.8903
• Molar Refractivity: 71.3278 cm^3
• Polarizability: 27.146034 Å^3
• Polar Surface Area: 51.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%