5-(bromomethyl)-1,2,3-tris(13C)methoxybenzene

• ChemBase ID: 179179
• Molecular Formular: C10H13BrO3
• Molecular Mass: 264.09038451
• Monoisotopic Mass: 263.01487079
• SMILES: c1(c(c(cc(c1)CBr)O[13CH3])O[13CH3])O[13CH3]
• Canonical SMILES: [13CH3]Oc1cc(CBr)cc(c1O[13CH3])O[13CH3]
• InChI: InChI=1S/C10H13BrO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3/i1+1,2+1,3+1
• InChIKey: QEGDRYOJTONTLO-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-1,2,3-tris(^1^3C)methoxybenzene
• IUPAC Traditional name: 5-(bromomethyl)-1,2,3-tris(^1^3C)methoxybenzene
• Synonyms: 5-(Bromomethyl)-1,2,3-trimethoxy-benzene-13C3; 1-(Bromomethyl)-3,4,5-trimethoxybenzene-13C3; 5-(Bromomethyl)-1,2,3-trimethoxybenzene-13C3; 3,4,5-Trimethoxybenzyl-13C3 Bromide

Database IDs

• PubChem SID: 164235089
• PubChem CID: 71752807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2729695
• LogD (pH = 7.4): 2.2729695
• Log P: 2.2729695
• Molar Refractivity: 58.298 cm^3
• Polarizability: 22.497534 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Pale Orange Solid

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere

DETAILS

Toronto Research Chemicals - T795646

Used in the preparation of heterocyclic compounds for treatment of cancer and drug-resistant tumors.

REFERENCES

• Lu, Y. et al.: J. Med. Chem. 54, 4678 (2011)
• Raju, H. et al.: J. Cancer Therapy 1, 1 (2010)