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[ CAS No. 756526-03-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 756526-03-1
Chemical Structure| 756526-03-1
Structure of 756526-03-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 756526-03-1 ]

CAS No. :756526-03-1 MDL No. :MFCD11041118
Formula : C22H32N2O13 Boiling Point : -
Linear Structure Formula :- InChI Key :FTYUGLBWKRXQBD-UHFFFAOYSA-N
M.W : 532.50 Pubchem ID :51340935
Synonyms :
Bis-PEG5-NHS ester

Calculated chemistry of [ 756526-03-1 ]

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.73
Num. rotatable bonds : 22
Num. H-bond acceptors : 13.0
Num. H-bond donors : 0.0
Molar Refractivity : 126.06
TPSA : 173.51 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -11.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.02
Log Po/w (XLOGP3) : -2.64
Log Po/w (WLOGP) : -1.7
Log Po/w (MLOGP) : -1.47
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : -0.11

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 4.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -0.03
Solubility : 501.0 mg/ml ; 0.941 mol/l
Class : Very soluble
Log S (Ali) : -0.46
Solubility : 187.0 mg/ml ; 0.35 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.05
Solubility : 0.476 mg/ml ; 0.000893 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.16

Safety of [ 756526-03-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 756526-03-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 756526-03-1 ]

[ 756526-03-1 ] Synthesis Path-Downstream   1~11

  • 1
  • methyl (2-amino-2-deoxy-3,4-di-O-methyl-6-O-sulfonato-α-D-glucopyranosyl)-(1>4)-(2,3-di-O-methyl-β-D-glucopyranosyluronic acid)-(1>4)-(2,3,6-tri-O-sulfonato-α-D-glucopyranosyl)-(1>4)-(2,3-di-O-methyl-α-L-idopyranosyluronic acid)-(1>4)-2,3,6-tri-O-sulfonato-α-D-glucopyranoside sodium salt [ No CAS ]
  • [ 756526-03-1 ]
  • C55H81N2O58S7(9-)*9Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With sodium hydrogencarbonate In water at 20℃; for 16h; To a dry, stirred solution of a pentasaccharide (20 mg, 0.013 mmol), shown above, in 0.5% sodium hydrogen carbonate (2 mL) is added Bis(NHS)PEO5 (Pierce Chemical Company) (7 mg, 1.1 equiv.). After stirring for 16 hours at room temperature, the reaction mixture was deposited on a column Sephadex G-25F, which was eluted with sodium chloride. The fractions comprising the product were concentrated and desalting was carried out on the same column, which was eluted with water. After lyophilizing, 11 mg of NHS-PEGylated pentasaccharide 9 (45%) was obtained. Mass: ES1 method, negative mod: chemical mass = 1922; experimental mass = 1923.
  • 2
  • [ 756526-03-1 ]
  • [ 1321842-05-0 ]
  • [ 1540942-78-6 ]
YieldReaction ConditionsOperation in experiment
52% With N-ethyl-N,N-diisopropylamine In dichloromethane Inert atmosphere;
  • 3
  • [ 756526-03-1 ]
  • C21H39N3O15P2(2-)*2Na(1+) [ No CAS ]
  • C39H66N4O25P2(2-)*2Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dimethyl sulfoxide at 20℃; for 3h;
  • 4
  • [ 756526-03-1 ]
  • C30H54N4O22P3(3-)*3Na(1+) [ No CAS ]
  • C48H81N5O32P3(3-)*3Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dimethyl sulfoxide at 20℃; for 3h;
  • 5
  • [ 756526-03-1 ]
  • C12H24N2O8P(1-)*Na(1+) [ No CAS ]
  • C30H51N3O18P(1-)*Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dimethyl sulfoxide at 20℃; for 3h;
  • 6
  • [ 756526-03-1 ]
  • [ 1426433-37-5 ]
  • C29H49N3O19P(1-)*Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dimethyl sulfoxide for 3h; Procedure for conjugation of saccharide 3 with HSA General procedure: N-hydroxydisuccinimidyl (BS) PEG5 was purchased from Pierce. The sugar ( 10 μmol ) dissolved in DMSO (250 μL) containing triethylamine (25 eq), was added drop-wise to a mixture of BS(PEG)5 ( 10 eq) in DMSO (250 μL). After 3 hours under vigorous stirring, the activated oligosaccharide was precipitated by addition of nine volumes (9 mL) of ethyl acetate. The pellet obtained by subsequent centrifugation was washed with ethyl acetate (10 times× 3 mL), and freeze dried. After spectrophotometric determination of active ester groups, the pellet was incubated overnight with the protein in 100 mM NaPi pH 7.2 at an activated glycan:protein ratio of50:1 for compounds 18 and 19, and 75:1 for compound 20.
  • 7
  • [ 756526-03-1 ]
  • bis-sodium 3-aminopropyl 1-O-[2-acetamido-2-deoxy-α-D-glucopyranosyl phosphate 4-(2-acetamido-2-deoxy-α-D-glucopyranosyl phosphate)] [ No CAS ]
  • C37H62N4O27P2(2-)*2Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dimethyl sulfoxide for 3h; Procedure for conjugation of saccharide 3 with HSA General procedure: N-hydroxydisuccinimidyl (BS) PEG5 was purchased from Pierce. The sugar ( 10 μmol ) dissolved in DMSO (250 μL) containing triethylamine (25 eq), was added drop-wise to a mixture of BS(PEG)5 ( 10 eq) in DMSO (250 μL). After 3 hours under vigorous stirring, the activated oligosaccharide was precipitated by addition of nine volumes (9 mL) of ethyl acetate. The pellet obtained by subsequent centrifugation was washed with ethyl acetate (10 times× 3 mL), and freeze dried. After spectrophotometric determination of active ester groups, the pellet was incubated overnight with the protein in 100 mM NaPi pH 7.2 at an activated glycan:protein ratio of50:1 for compounds 18 and 19, and 75:1 for compound 20.
  • 8
  • [ 756526-03-1 ]
  • C27H48N4O25P3(3-)*3Na(1+) [ No CAS ]
  • C45H75N5O35P3(3-)*3Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dimethyl sulfoxide for 3h; Procedure for conjugation of saccharide 3 with HSA General procedure: N-hydroxydisuccinimidyl (BS) PEG5 was purchased from Pierce. The sugar ( 10 μmol ) dissolved in DMSO (250 μL) containing triethylamine (25 eq), was added drop-wise to a mixture of BS(PEG)5 ( 10 eq) in DMSO (250 μL). After 3 hours under vigorous stirring, the activated oligosaccharide was precipitated by addition of nine volumes (9 mL) of ethyl acetate. The pellet obtained by subsequent centrifugation was washed with ethyl acetate (10 times× 3 mL), and freeze dried. After spectrophotometric determination of active ester groups, the pellet was incubated overnight with the protein in 100 mM NaPi pH 7.2 at an activated glycan:protein ratio of50:1 for compounds 18 and 19, and 75:1 for compound 20.
  • 11
  • [ 756526-03-1 ]
  • VC-PAB-MMAE [ No CAS ]
  • C76H121N11O22 [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% With triethylamine In dimethyl sulfoxide at 20℃;
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