1-[3-(bromomethyl)phenyl]-1H-pyrrole

• ChemBase ID: 80723
• Molecular Formular: C11H10BrN
• Molecular Mass: 236.1078
• Monoisotopic Mass: 234.99966133
• SMILES: n1(c2cccc(c2)CBr)cccc1
• Canonical SMILES: BrCc1cccc(c1)n1cccc1
• InChI: InChI=1S/C11H10BrN/c12-9-10-4-3-5-11(8-10)13-6-1-2-7-13/h1-8H,9H2
• InChIKey: YMWNCAQFJODGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(bromomethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 1-[3-(bromomethyl)phenyl]pyrrole
• Synonyms: 3-Pyrrol-1-ylbenzyl bromide; 1-[3-(Bromomethyl)phenyl]-1H-pyrrole

Database IDs

• CAS Number: 112596-36-8
• MDL Number: MFCD03086141
• PubChem SID: 162067843
• PubChem CID: 2776530

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2365
• LogD (pH = 7.4): 3.2365
• Log P: 3.2365
• Molar Refractivity: 68.6608 cm^3
• Polarizability: 22.720272 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50°C

Safety Information

• Storage Warning: Corrosive

DETAILS

Toronto Research Chemicals - B685465

1-[3-(Bromomethyl)phenyl]-1H-pyrrole is an intermediate in the preparation of Iminoribitol derivatives as inhibitors of a purine specific nucleoside hydrolase

REFERENCES

• Versees, W., et al.: J. Mol. Biol., 307, 1363 (2001)
• Muzzolini, L., et al.: Biochemistry, 45, 773 (2001)
• Goeminne, A., et al.: Eur. J. Med. Chem., 43, 315 (2001)