[1-(4-bromophenyl)cyclopropyl]methanol

• ChemBase ID: 163011
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: c1c(ccc(c1)C1(CO)CC1)Br
• Canonical SMILES: OCC1(CC1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H11BrO/c11-9-3-1-8(2-4-9)10(7-12)5-6-10/h1-4,12H,5-7H2
• InChIKey: CRMJCMNWILCLLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-bromophenyl)cyclopropyl]methanol
• IUPAC Traditional name: [1-(4-bromophenyl)cyclopropyl]methanol
• Synonyms: 1-(4-Bromophenyl)-1-cyclopropanemethanol; 1-(p-Bromophenyl)cyclopropanemethanol; [1-(4-Bromophenyl)cyclopropyl]methanol; (1-(4-Bromophenyl)cyclopropyl)methanol

Database IDs

• CAS Number: 98480-31-0
• MDL Number: MFCD07374454
• PubChem SID: 162257146
• PubChem CID: 20252945

CALCULATED PROPERTIES

• Acid pKa: 15.01281
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5425577
• LogD (pH = 7.4): 2.5425577
• Log P: 2.5425577
• Molar Refractivity: 52.3192 cm^3
• Polarizability: 20.270569 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - B686480

Used for preparation of amino acid derivatives as cathepsin cysteine protease inhibitors.

REFERENCES

• Ward, et al.: J. Med. Chem., 45, 5471 (2002)
• Robichaud, et al.: Bioorg. Med. Chem. Lett., 14, 4291 (2002)