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[ CAS No. 19939-82-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 19939-82-3
Chemical Structure| 19939-82-3
Structure of 19939-82-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 19939-82-3 ]

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Product Details of [ 19939-82-3 ]

CAS No. :19939-82-3 MDL No. :MFCD00046390
Formula : C16H18O6 Boiling Point : -
Linear Structure Formula :- InChI Key :CVAOQMBKGUKOIZ-IBEHDNSVSA-N
M.W : 306.31 Pubchem ID :7573796
Synonyms :

Calculated chemistry of [ 19939-82-3 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 78.09
TPSA : 99.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 0.02
Log Po/w (MLOGP) : -0.13
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.36
Solubility : 1.35 mg/ml ; 0.0044 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 1.15 mg/ml ; 0.00374 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 4.03 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.35

Safety of [ 19939-82-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 19939-82-3 ]

* 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 [ 19939-82-3 ]

[ 19939-82-3 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 14581-88-5 ]
  • [ 19939-82-3 ]
YieldReaction ConditionsOperation in experiment
With methanol; sodium methylate
YieldReaction ConditionsOperation in experiment
Bestrahlung mit UV-Licht.Hydrolysis;
YieldReaction ConditionsOperation in experiment
1-Naphthyl-2.3.4.6-tetra-O-acetyl-β-D-glucopyranosid, Hydrolyse in MeOH;
entspr. Benzylether, H2, Pd-C;
  • 4
  • [ 19939-82-3 ]
  • 1-naphthyl β-D-glucopyranoside-6-sulfate [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With sulfur trioxide pyridine complex In N,N-dimethyl-formamide at -20 - 20℃; for 12h; 4.1.2. Methyl α-D-glucopyranoside-6-sulfate (5b) General procedure: To a solution of methyl α-D-glucopyranoside (0.58 g, 3.0 mmol)in anhydrous DMF (9 mL) at -20 °C, was added a solution of SO3.pyridine (0.50 g, 3.15 mmol) in 1 mL anhydrous DMF, The resulting solution was stirred at r.t. for 12 h and concentrated invacuo, giving a residue that was subjected to silica gel chromatographto give 0.435 g (50%) of 5b.
  • 5
  • [ 133-89-1 ]
  • [ 83-56-7 ]
  • [ 19939-82-3 ]
YieldReaction ConditionsOperation in experiment
With Aloe*arborescens*glycosyltransferase*GT3 In dimethyl sulfoxide at 30℃; for 12h; Enzymatic reaction; Preparative scale reactions General procedure: Generally 30-50 μmol of aglycon was solved in 0.5 mL DMSO and diluted with buffer solution (50 mM Tris HCl, pH 7.4, 25 mL total volume). UDP-Glc (60100 μmol) was added along with 50 mL of crude enzyme of AaGT3, extracted from 3 g in wet induced E. coli cells with pET28a-AaGT3. The reactions were performed at 30 °C for up to 12 h, followed by adding 5 × 100 mL of ethyl acetate to extract 5 times. The organic phase was evaporated to dryness under reduced pressure, and the residue was dissolved in 1.5 mL of methanol and purified by reverse-phase semi-preparative HPLC. The obtained products were analyzed by MS and NMR.
  • 6
  • [ 90-15-3 ]
  • [ 2492-87-7 ]
  • [ 19939-82-3 ]
YieldReaction ConditionsOperation in experiment
With rice transglycosidase Os9BGlu31 (wild type) In aq. acetate buffer at 30℃; for 0.5h; Enzymatic reaction;
Same Skeleton Products
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