3-(5-phenyl-1H-pyrrol-2-yl)propanoic acid

• ChemBase ID: 11704
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: [nH]1c(ccc1CCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCc1ccc([nH]1)c1ccccc1
• InChI: InChI=1S/C13H13NO2/c15-13(16)9-7-11-6-8-12(14-11)10-4-2-1-3-5-10/h1-6,8,14H,7,9H2,(H,15,16)
• InChIKey: RSKVDNXGAFVGIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-phenyl-1H-pyrrol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-phenyl-1H-pyrrol-2-yl)propanoic acid
• Synonyms: 3-(5-Phenyl-1H-pyrrol-2-yl)-propionic acid; 3-(5-phenyl-1H-pyrrol-2-yl)propanoic acid

Database IDs

• CAS Number: 79720-70-0
• MDL Number: MFCD00022378
• PubChem SID: 160975011
• PubChem CID: 96467

CALCULATED PROPERTIES

• Acid pKa: 4.7784457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6703901
• LogD (pH = 7.4): -0.10520501
• Log P: 2.466767
• Molar Refractivity: 61.7706 cm^3
• Polarizability: 25.02249 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.607

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%