5-phenyl-1H-pyrrol-3-ol

• ChemBase ID: 171102
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: c1(c2ccccc2)cc(c[nH]1)O
• Canonical SMILES: Oc1c[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C10H9NO/c12-9-6-10(11-7-9)8-4-2-1-3-5-8/h1-7,11-12H
• InChIKey: BMJFHUYFKGXBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-pyrrol-3-ol
• IUPAC Traditional name: 5-phenyl-1H-pyrrol-3-ol
• Synonyms: HOPPy; 5-Phenyl-3-hydroxypyrrole; 5-Phenyl-1H-pyrrol-3-ol; 3-Hydroxy-5-phenylpyrrole

Database IDs

• CAS Number: 100750-40-1
• PubChem SID: 164227012
• PubChem CID: 4429535

CALCULATED PROPERTIES

• Acid pKa: 9.36136
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.3167322
• LogD (pH = 7.4): 2.3121433
• Log P: 2.316791
• Molar Refractivity: 47.8114 cm^3
• Polarizability: 19.64212 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Light Pink Solid
• Melting Point: 150-157°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Air Sensitive

DETAILS

Toronto Research Chemicals - H950825

Used for detecting the presence of hydrolytic analytes, such as leukocytes, esterase, and protease. The detection of leukocytes is especially important in medical diagnostics.

REFERENCES

• Jackson, D.S., et al.: Arch. Biochem. Biophys., 20, 323(1)
• 108 (1995)