(2E)-3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)prop-2-enoic acid

• ChemBase ID: 39829
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: c1(cn(c(c1)/C=C/C(=O)O)C)C(=O)c1ccccc1
• Canonical SMILES: OC(=O)/C=C/c1cc(cn1C)C(=O)c1ccccc1
• InChI: InChI=1S/C15H13NO3/c1-16-10-12(9-13(16)7-8-14(17)18)15(19)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/b8-7+
• InChIKey: UNTMSWHXFUXDFN-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-benzoyl-1-methyl-1H-pyrrol-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enoic acid
• Synonyms: 3-(4-Benzoyl-1-methyl-1H-pyrrol-2-yl)acrylic acid

Database IDs

• CAS Number: 128843-46-9
• MDL Number: MFCD03791143
• PubChem SID: 161003136
• PubChem CID: 5278563

CALCULATED PROPERTIES

• Acid pKa: 3.8597078
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1744478
• LogD (pH = 7.4): -0.41494069
• Log P: 2.8190005
• Molar Refractivity: 73.1684 cm^3
• Polarizability: 27.313828 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%