3-bromo(2H5)propane-1,2-diol

• ChemBase ID: 163031
• Molecular Formular: C3H7BrO2
• Molecular Mass: 154.99048
• Monoisotopic Mass: 153.96294146
• SMILES: BrCC(CO)O
• Canonical SMILES: OCC(CBr)O
• InChI: InChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2
• InChIKey: SIBFQOUHOCRXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo(^2H₅)propane-1,2-diol
• IUPAC Traditional name: 3-bromo(^2H₅)propane-1,2-diol
• Synonyms: (+/-)-Glycerol 1-Bromohydrin-d5; 1-Bromo-1-deoxyglycerol-d5; 1-Bromo-2,3-dihydroxy-propane-d5; 1-Bromo-2,3-propanediol-d5; 3-Bromo-1,2-dihydroxypropane-d5; DL-Glycerol 1-Bromohydrin-d5; Glycerol Bromohydrin-d5; Glycerol α-Bromohydrin-d5; α-Bromohydrin-d5; 3-Bromo-1,2-propanediol-d5

Database IDs

• PubChem SID: 162257166
• PubChem CID: 71314275

CALCULATED PROPERTIES

• Acid pKa: 13.625532
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.29892692
• LogD (pH = 7.4): -0.29892716
• Log P: -0.2989269
• Molar Refractivity: 26.5506 cm^3
• Polarizability: 10.544793 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B686657

Labelled glycerol kinase substrate specificity.

REFERENCES

• Castro, C., et al.: Biochemistry, 7, 3213 (1968)
• Janssen, D., et al.: Eur. J. Biochem., 171, 67 (1968)
• Kurihara, T., et al.: J. Biochem., 117, 1317 (1968)