2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acid

• ChemBase ID: 12721
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1cc(n(c1C)c1ccc(cc1)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C14H15NO2/c1-10-3-4-11(2)15(10)13-7-5-12(6-8-13)9-14(16)17/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: OJKIUURDWZWFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(2,5-dimethylpyrrol-1-yl)phenyl]acetic acid
• Synonyms: 2-[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]acetic acid; [4-(2,5-Dimethyl-pyrrol-1-yl)-phenyl]-acetic acid

Database IDs

• CAS Number: 26165-63-9
• MDL Number: MFCD01874280
• PubChem SID: 160976028
• PubChem CID: 767161

CALCULATED PROPERTIES

• Acid pKa: 4.8966384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5220513
• LogD (pH = 7.4): -0.25509033
• Log P: 2.2217
• Molar Refractivity: 77.4174 cm^3
• Polarizability: 26.028399 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 3.563

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%