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

• ChemBase ID: 31135
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1(c2ccc(CC(=O)O)cc2)cccc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)n1cccc1
• InChI: InChI=1S/C12H11NO2/c14-12(15)9-10-3-5-11(6-4-10)13-7-1-2-8-13/h1-8H,9H2,(H,14,15)
• InChIKey: KCZGWRZYJZGMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrrol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(pyrrol-1-yl)phenyl]acetic acid
• Synonyms: (4-Pyrrol-1-yl-phenyl)-acetic acid; [4-(1H-pyrrol-1-yl)phenyl]acetic acid

Database IDs

• CAS Number: 22048-71-1
• MDL Number: MFCD01672789
• PubChem SID: 160994442
• PubChem CID: 30923

CALCULATED PROPERTIES

• Acid pKa: 4.761145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3815582
• LogD (pH = 7.4): -0.4094254
• Log P: 2.1927
• Molar Refractivity: 67.118 cm^3
• Polarizability: 22.498909 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.365

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%