2-{[4-(1H-pyrrol-1-yl)phenyl]formamido}acetic acid

• ChemBase ID: 249446
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: n1(c2ccc(C(=O)NCC(=O)O)cc2)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccc1)NCC(=O)O
• InChI: InChI=1S/C13H12N2O3/c16-12(17)9-14-13(18)10-3-5-11(6-4-10)15-7-1-2-8-15/h1-8H,9H2,(H,14,18)(H,16,17)
• InChIKey: FIKPYUNKXLFIAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(1H-pyrrol-1-yl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(pyrrol-1-yl)phenyl]formamido}acetic acid
• Synonyms: {[4-(1H-pyrrol-1-yl)benzoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD06660541
• PubChem SID: 164305356
• PubChem CID: 4962389

CALCULATED PROPERTIES

• Acid pKa: 3.7335773
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7673485
• LogD (pH = 7.4): -2.3715186
• Log P: 1.0012
• Molar Refractivity: 75.8701 cm^3
• Polarizability: 25.342886 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.89

Product Information

• Purity: 95%