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[ CAS No. 3520-64-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3520-64-7
Chemical Structure| 3520-64-7
Structure of 3520-64-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3520-64-7 ]

CAS No. :3520-64-7 MDL No. :MFCD31814463
Formula : C21H26O10 Boiling Point : -
Linear Structure Formula :- InChI Key :OBNBHYQEYRONSE-XDWAVFMPSA-N
M.W : 438.43 Pubchem ID :13325754
Synonyms :

Calculated chemistry of [ 3520-64-7 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.52
Num. rotatable bonds : 11
Num. H-bond acceptors : 10.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.5
TPSA : 123.66 Ų

Pharmacokinetics

GI absorption : High
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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.58
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 1.46
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.72
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0834 mg/ml ; 0.00019 mol/l
Class : Soluble
Log S (Ali) : -5.02
Solubility : 0.00416 mg/ml ; 0.0000095 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.1
Solubility : 0.349 mg/ml ; 0.000796 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.84

Safety of [ 3520-64-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3520-64-7 ]

* 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 [ 3520-64-7 ]

[ 3520-64-7 ] Synthesis Path-Downstream   1~15

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YieldReaction ConditionsOperation in experiment
62% Ag2CO3 (2 equiv) and BTEACl (2 equiv) were stirred in the RTIL (1.5 g) at room temperature for 1 h followed by addition of phenol (1.5 equiv). After 20 min at 25 C, 1a (0.7 mmol) was added to the reaction mixture
YieldReaction ConditionsOperation in experiment
3% With silver carbonate; In 1,2-dichloro-ethane; at 40℃; for 1h; General procedure: Under nitrogen atmosphere, 1,2-dichloroethane (2 mL) was added to a flask containing 2,3,4,6-tetra-O-acetyl-a-D-galactopyranosyl bromide (103 mg, 0.25 mmol) and phenol derivative (0.75 mmol). Silver carbonate (0.50 mmol) was then added, and the solution was stirred for specified time and temperature, monitoring by TLC and LCMS. Upon completion, the reaction was cooled, filtered and concentrated in vacuo. The resulting residue was purified by silica gel chromatography with hexane/ethyl acetate combinations as eluent, to give the glycosylation product. Following glycosylation protocol "B", described in Example 1, acetobromogalactose tetraacetate (0.100 g, 0.24 mmol) was coupled with guaiacol (0.090 g, 0.73 mmol) in 1,2-dichloroethane (40C for 1 h), to give glycosylation product, 2-cyanophenyl 2,3,4,6-tetra-0-acetyl^-D- galactopyranoside, in 16% yield; ESI-MS [M+Na]+ calcd for C2iH260iiNa+ 477.14, found 477.3. The acetates were subsequently removed via the deprotection protocol "A" described in Example 1 to give the title compound (5beta) in quantitative yield. Analytical data for (5beta): IH NMR (400 MHz, Methanol-d4) delta ppm 7.18 (d, J=7.4 Hz, IH), 6.97 - 7.01 (m, 2H), 6.86 - 6.91 (m, IH), 4.85 (d, IH), 3.89 (d, J=3.5 Hz, IH), 3.85 (s, 3H), 3.81 - 3.84 (m, IH), 3.76 (d, J=2.0 Hz, IH), 3.74 (s, IH), 3.62 - 3.66 (m, IH), 3.58 (dd, J=9.8, 3.5 Hz, IH); ESI-MS [M+Na]+ calcd for Ci3Hi807Na+ 309.10, found 309.3.
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  • p-cresyl 3,4,6-tri-O-acetyl-α-D-galactopyranoside [ No CAS ]
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  • [ 1195220-29-1 ]
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  • [ 148579-44-6 ]
YieldReaction ConditionsOperation in experiment
76% In tetrachloromethane; Preparation: 1.4 g (3.2 mmoles) of 4-methylphenyl 2,3,4,6-tetra-O-acetyl-alpha-D-galactopyranoside (71) and 0.46 g (1.6 mmole) of 1,3-dibromo 5,5-dimethylhydantoine are added in 100 ml of carbone tetrachloride, and the mixture est refluxed under irradiation with light (1 000 W) for 15 minutes. After cooling, the reaction medium is filtered and the filtrate is then evaporated to dryness. 3.5 g of 4-bromomethylphenyl 2,3,4,6-tetra-O-acetyl-alpha-D-galactopyranoside (72) are isolated by crystallization from methanol (yield=76%). Compound 72: C21 H25 O10 Br, M=517; F=105 C. (MeOH); [alpha]D20 =+168 (c 1, CHCl3); IR (KBr) cm-1: 1747 (nuC=O ester), 1222 (omegaCH2 Br); 1 H NMR (270 MHz, CDCl3) delta ppm: 1.97 (s, 3H), 2.08 (s, 3H), 2.10 (s, 3H), 2.21 (s, 3H), 4.05 (dd, J=11 et 7 Hz, 1H), 4.13 (dd, J=11 et 6 Hz, 1H), 4.18 (t, J=7 Hz, 1H), 4.52 (s, 2H), 5.28 (dd, J=11 et 4 Hz, 1H), 5.52 (d, J=3 Hz, 1H), 5.58 (dd, J=11 et 3 Hz, 1H), 5.79 (d, J=4 Hz, 1H), 7.04 (d, J=9 Hz, 2H), 7.35 (d, J=9 Hz, 2H). SM (DIC/NH3) m/z: 534/536 (M+NH4)+.
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  • 10
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