1H-pyrrol-2-ylmethanol

• ChemBase ID: 171107
• Molecular Formular: C5H7NO
• Molecular Mass: 97.11518
• Monoisotopic Mass: 97.05276385
• SMILES: c1cc([nH]c1)CO
• Canonical SMILES: OCc1ccc[nH]1
• InChI: InChI=1S/C5H7NO/c7-4-5-2-1-3-6-5/h1-3,6-7H,4H2
• InChIKey: KORIJXKQGMTQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrol-2-ylmethanol
• IUPAC Traditional name: 1H-pyrrol-2-ylmethanol
• Synonyms: 1H-Pyrrole-3-methanol; 3-Hydroxymethylpyrrole; 1H-Pyrrole-2-methanol; Pyrrole-2-methanol; 2-(Hydroxymethyl)pyrrole; 2-Methylolpyrrole; Pyrrolyl-2-carbinol; 2-Hydroxymethylpyrrole

Database IDs

• CAS Number: 71803-59-3; 27472-36-2
• PubChem SID: 164227017
• PubChem CID: 11073348

CALCULATED PROPERTIES

• Acid pKa: 14.770567
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.20578128
• LogD (pH = 7.4): 0.20578127
• Log P: 0.20578128
• Molar Refractivity: 27.5102 cm^3
• Polarizability: 10.490552 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H950865

Used in a new synthesis of porphobilinogen and other trisubstituted pyrroles for photodynamic therapy.

Toronto Research Chemicals - H950870

Used in a new synthesis of porphobilinogen and other trisubstituted pyrroles for photodynamic therapy.

REFERENCES

• Gibbs, P., et al.: Biochem. J., 230, 25 (1985)
• Gibbs, P., et al.: Biochem. J., 230, 25 (1985)