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[ CAS No. 4132-28-9 ] {[proInfo.proName]}

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Chemical Structure| 4132-28-9
Chemical Structure| 4132-28-9
Structure of 4132-28-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4132-28-9 ]

CAS No. :4132-28-9 MDL No. :MFCD00066004
Formula : C34H36O6 Boiling Point : -
Linear Structure Formula :- InChI Key :OGOMAWHSXRDAKZ-BKJHVTENSA-N
M.W : 540.65 Pubchem ID :10940502
Synonyms :

Calculated chemistry of [ 4132-28-9 ]

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.29
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 152.6
TPSA : 66.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.61
Log Po/w (XLOGP3) : 4.98
Log Po/w (WLOGP) : 5.07
Log Po/w (MLOGP) : 2.86
Log Po/w (SILICOS-IT) : 5.62
Consensus Log Po/w : 4.63

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.92
Solubility : 0.000657 mg/ml ; 0.00000122 mol/l
Class : Moderately soluble
Log S (Ali) : -6.11
Solubility : 0.000417 mg/ml ; 0.000000771 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.11
Solubility : 0.0000000422 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.59

Safety of [ 4132-28-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4132-28-9 ]

* 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 [ 4132-28-9 ]

[ 4132-28-9 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 4132-28-9 ]
  • [ 100-49-2 ]
  • [ 128820-60-0 ]
  • [ 128820-59-7 ]
  • 2
  • [ 16001-93-7 ]
  • [ 4132-28-9 ]
  • [ 4291-69-4 ]
  • ((2S,3S,4S,5R,6R)-3,4,5-Tris-benzyloxy-6-benzyloxymethyl-tetrahydro-pyran-2-ylmethyl)-phosphonic acid dimethyl ester [ No CAS ]
  • 3
  • [ 16001-93-7 ]
  • [ 4132-28-9 ]
  • ((1E,3Z)-(5S,6R)-3,5,7-Tris-benzyloxy-6-hydroxy-hepta-1,3-dienyl)-phosphonic acid dimethyl ester [ No CAS ]
  • 4
  • [ 2942-22-5 ]
  • [ 4132-28-9 ]
  • [ 666260-05-5 ]
  • [ 591767-93-0 ]
  • 5
  • [ 5513-40-6 ]
  • [ 4132-28-9 ]
  • 4-O-(2,3,4,6-tetra-O-benzyl-α-L-glucopyranosyl)-N-benzyloxycarbonyl-L-tyrosine benzyl ester [ No CAS ]
  • 4-O-(2,3,4,6-tetra-O-benzyl-β-L-glucopyranosyl)-N-benzyloxycarbonyl-L-tyrosine benzyl ester [ No CAS ]
  • 6
  • [ 4132-28-9 ]
  • [ 122194-07-4 ]
  • [ 148171-71-5 ]
YieldReaction ConditionsOperation in experiment
With 4,5-dichloroimidazole; In dichloromethane; at 20℃; for 1.75h; A mixture of 2, 3,4, 6-tetra-D-benzyl-D-mannose (Koto et al., 1976) (940 mg, 1.74 mmol), dimethoxy-N, N-diisopropylphosphoromidate (437 mg, 2.27 mmol) and 4,5-dichloroimidazole (355 mg, 2.61 mmol) in dry dichloromethane (25 mL), under nitrogen, was stirred at room temperature for 105 min. The mixture was poured into water (100 mL) and extracted with dichloromethane. The organic layer was washed with water, dried over magnesium sulfate and the solvent was removed. The residue consisting mainly of phosphite 10 was used without further purification.
  • 7
  • [ 4132-28-9 ]
  • [ 122194-07-4 ]
  • 2,3,4,6-tetra-O-benzyl-D-mannopyranosyl dimethyl phosphite [ No CAS ]
YieldReaction ConditionsOperation in experiment
1H-Tetrazole (0.25 g, 3.6 mmol) was addedto a solution of the reducing sugar S5 (1.6g, 3.0 mmol) and i-Pr2NP(OMe)2(0.55 mL, 2.4 mmol) in dry CH2Cl2 (6.0 mL) at 0 C. Themixture was stirred for 5 min and warmed to rt. After being stirred for 45 min,the reaction was quenched with a saturated NaHCO3 aqueous solution(12 mL). The mixture was extracted with CH2Cl2 (100 mL)and the organic layer was washed with saturated NaHCO3 aqueoussolutions (3 × 100 mL). The aqueous layer was then back-extracted with CH2Cl2(100 mL). The combined organic layers were dried over Na2SO4,filtered and concentrated under reduced pressure. The residue was dissolved in freshlydistilled THF (15 mL) and a solution of BH3?THF (0.99 M, 9.0 mL, 8.9mmol) was added to the solution at 0 C. The reaction mixture was stirred for 5min and warmed to rt. After being stirred for 4.5 h, the mixture was concentratedunder reduced pressure. The residue was then dissolved in CHCl3 (100mL) and successively washed with saturated NaHCO3 aqueous solutions(2 × 100 mL) and a brine (100 mL). The aqueous layer was back-extracted withCHCl3 (100 mL). The combined organic layers were dried over Na2SO4,filterd and concentrated under reduced pressure. Purification of the residue bysilica gel column chromatography [hexane-AcOEt (7:1, v/v)] gave8 (1.6 g, 2.4 mmol, quant, a:b = 90:10) as a colorless syrup. The 1Hand 31P NMR spectra were in good agrrement with the reported data.1
  • 8
  • [ 607-67-0 ]
  • [ 4132-28-9 ]
  • phenyl 2,3,4,6-tera-O-4-(2)-methylquinolinyl-α-D-galactose [ No CAS ]
  • 9
  • [ 3150-20-7 ]
  • [ 4132-28-9 ]
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[ 4132-28-9 ]

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Chemical Structure| 18549-40-1

[ 18549-40-1 ]

(R)-1-((3aR,5R,6S,6aR)-6-Hydroxy-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-5-yl)ethane-1,2-diol