2-methyl-3-({[(2-methyl-4-oxo-4H-pyran-3-yl)oxy](oxo)vanadio}oxy)-4H-pyran-4-one

• ChemBase ID: 162340
• Molecular Formular: C12H10O7V
• Molecular Mass: 317.1451
• Monoisotopic Mass: 316.98661216
• SMILES: c1oc(c(c(=O)c1)O[V](=O)Oc1c(=O)ccoc1C)C
• Canonical SMILES: Cc1occc(=O)c1O[V](=O)Oc1c(=O)ccoc1C
• InChI: InChI=1S/2C6H6O3.O.V/c2*1-4-6(8)5(7)2-3-9-4;;/h2*2-3,8H,1H3;;/q;;;+2/p-2
• InChIKey: XUOLEICXAPEOSI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-({[(2-methyl-4-oxo-4H-pyran-3-yl)oxy](oxo)vanadio}oxy)-4H-pyran-4-one
• IUPAC Traditional name: 2-methyl-3-({[(2-methyl-4-oxopyran-3-yl)oxy](oxo)vanadio}oxy)pyran-4-one
• Synonyms: 1,8-Bis(maleimido)-3,6-dioxaoctane; 1,8-Bismaleimidotriethyleneglycol; 1,8-Bis(maleimido)triethyleneglycol

Database IDs

• CAS Number: 115597-84-7
• PubChem SID: 162256475
• PubChem CID: 9861752

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5752
• LogD (pH = 7.4): 1.5752
• Log P: 1.5752
• Molar Refractivity: 66.4581 cm^3
• Polarizability: 26.9951 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 88-90°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B477375

A sulfhydryl reactive homobifunctional reagent for polypeptide or small molecule conjugation.

REFERENCES

• Jahng, W., et al.: Biochem., 41, 7528 (2002)