4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzoic acid

• ChemBase ID: 284206
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: N1(C(=O)C=CC1=O)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1C=CC(=O)N1Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H9NO4/c14-10-5-6-11(15)13(10)7-8-1-3-9(4-2-8)12(16)17/h1-6H,7H2,(H,16,17)
• InChIKey: NJPOEIOWYQCHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(2,5-dioxopyrrol-1-yl)methyl]benzoic acid
• Synonyms: 4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]benzoic acid

Database IDs

• MDL Number: MFCD00941272
• PubChem SID: 180669737
• PubChem CID: 10704667

CALCULATED PROPERTIES

• Acid pKa: 4.06514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4772223
• LogD (pH = 7.4): -2.1506953
• Log P: 0.96982914
• Molar Refractivity: 60.1169 cm^3
• Polarizability: 22.233541 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.731

Product Information

• Purity: 95%