Home Cart 0 Sign in  

[ CAS No. 5094-33-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 5094-33-7
Chemical Structure| 5094-33-7
Structure of 5094-33-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 5094-33-7 ]

Related Doc. of [ 5094-33-7 ]

Alternatived Products of [ 5094-33-7 ]

Product Details of [ 5094-33-7 ]

CAS No. :5094-33-7 MDL No. :MFCD00067362
Formula : C12H17NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :MIAKOEWBCMPCQR-YBXAARCKSA-N
M.W : 271.27 Pubchem ID :96725
Synonyms :

Calculated chemistry of [ 5094-33-7 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 64.99
TPSA : 125.4 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 : No
Log Kp (skin permeation) : -9.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.03
Log Po/w (XLOGP3) : -2.67
Log Po/w (WLOGP) : -1.54
Log Po/w (MLOGP) : -1.49
Log Po/w (SILICOS-IT) : -1.46
Consensus Log Po/w : -1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.12
Solubility : 361.0 mg/ml ; 1.33 mol/l
Class : Highly soluble
Log S (Ali) : 0.59
Solubility : 1050.0 mg/ml ; 3.86 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.14
Solubility : 374.0 mg/ml ; 1.38 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.05

Safety of [ 5094-33-7 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P305+P351+P338-P310-P391-P501 UN#:3077
Hazard Statements:H318-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5094-33-7 ]

* 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 [ 5094-33-7 ]

[ 5094-33-7 ] Synthesis Path-Downstream   1~34

  • 1
  • [ 3150-24-1 ]
  • [ 5094-33-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogen;5% palladium on carbon; In methanol; for 4.0h; p-Nitrophenyl β-D-galactopyranoside (500 mg, 1.659 mmole) was dissolved in dry methanol (30 mL) and a slurry of 5% Palladium on carbon in dry methanol (2 mL, +2×2 mL rinses) added. The reaction flask was evacuated and flushed with hydrogen gas and left to stir under an atmosphere of hydrogen gas for 4 hours. After this time t.l.c. analysis showed the production of a new, ninhydrin positive product (Rf=0.62, SiO2; irrigant=1:2 chloroform:methanol). 1H-n.m.r. (D6-DMSO) was consistent with the p-aminophenyl β-D-galactoside structure expected.
With palladium on activated charcoal; hydrogen; In tetrahydrofuran; methanol; for 48.0h; 1-(4-aminophenoxy)-β-D-galactopyranoside (4) 1-(4-nitrophenoxy)-β-D-galactopyranoside (assumed 70 mg, 0.23 mmol) was dissolved in 1:1 MeOH:THF, a catalytic amount of Pd/C was added and the flask evacuated using a water pump, H2 was introduced and the stirred reaction was allowed to proceed under H2 for 48 h then the H2 was pumped out and air reintroduced. The Pd/C was filtered off and concentrated, NMR analysis revealed that full reduction to the desired amine had not occurred. The product was observed by NMR and mass spec analysis.
  • 2
  • [ 13094-51-4 ]
  • [ 5094-33-7 ]
  • [ 20581-47-9 ]
  • 3
  • [ 108-24-7 ]
  • [ 5094-33-7 ]
  • [ 170940-41-7 ]
  • 4
  • [ 36410-81-8 ]
  • [ 5094-33-7 ]
  • 1-<4-(β-D-galactopyranosyloxy)phenyl>-3-(2,2,6,6-tetramethylpiperidin-1-oxyl-4-yl)-2-thiourea [ No CAS ]
  • 5
  • [ 108-77-0 ]
  • [ 5094-33-7 ]
  • (2S,3R,4S,5R,6R)-2-[4-(4,6-Dichloro-[1,3,5]triazin-2-ylamino)-phenoxy]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol [ No CAS ]
  • 6
  • [ 7144-08-3 ]
  • [ 5094-33-7 ]
  • 3β-cholest-5-en-3-yl N-[4-(β-D-galactopyranosyl)phenyl]carbamate [ No CAS ]
  • 7
  • [ 112-16-3 ]
  • [ 5094-33-7 ]
  • dodecanoyl-p-aminophenyl β-D-galactopyranoside [ No CAS ]
  • 8
  • [ 821-38-5 ]
  • [ 5094-33-7 ]
  • 1,12-dodecanedicarboxylic-bis(p-aminophenyl β-D-galactopyranoside) [ No CAS ]
  • 9
  • [ 7459-33-8 ]
  • [ 5094-33-7 ]
  • (9Z,12Z)-Octadeca-9,12-dienoic acid [4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-phenyl]-amide [ No CAS ]
  • 10
  • [ 59044-29-0 ]
  • [ 5094-33-7 ]
  • (9Z,12Z,15Z)-Octadeca-9,12,15-trienoic acid [4-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-phenyl]-amide [ No CAS ]
  • 12
  • [ 39093-14-6 ]
  • [ 5094-33-7 ]
  • 3'-[4-(β-D-galactopyranosyloxy)anilinyl]diospyrin dimethyl ether [ No CAS ]
  • 13
  • [ 5094-33-7 ]
  • (2S,3R,4S,5R,6R)-2-{4-[4-(Benzyl-isopropyl-amino)-6-chloro-[1,3,5]triazin-2-ylamino]-phenoxy}-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol [ No CAS ]
  • 14
  • [ 17042-39-6 ]
  • [ 5094-33-7 ]
  • 16
  • [ 5094-33-7 ]
  • 4-Retinamidophenyl-β-D-galactopyranoside [ No CAS ]
YieldReaction ConditionsOperation in experiment
14% In DMF (N,N-dimethyl-formamide); at 20.0℃; for 18.0h; Under anhydrous nitrogen gas conditions, in the dark, retinoic acid (all-trans) (207 mg, 0.67 mmole) was suspended in dry toluene (5 mL). A solution of phosphorus trichloride (100 μL) in dry toluene (2.5 mL) was prepared in a separate dry flask, under anhydrous conditions, and 2.0 mL of this PCl3/toluene solution was added to the reaction (80 mg PCl3, 0.88 mmole) in two portions (1.0 mL each) slowly over two hours. The reaction mixture was allowed to react under these conditions for 2.5 hours, after which triethylamine (200 μL, 1.43 mmole) was added to neutralize the excess PC13. [00174] A sample of the p-aminophenyl β-D-galactoside was dissolved in N,N-dimethylformamide (5 mL, neutral alumina washed), and the acid chloride solution was added slowly to this by passage through a plug of glass-wool, (+2×1.0 mL DMF rinses). The reaction was allowed to react at room temperature for 18 hours, and methanol (3.0 mL added to destroy the excess acid chloride. After concentrating to approximately 10 mL, the crude product was precipitated by adding diethylether (100 mL), filtered, redissolved in methanol (30 mL) and adsorbed onto diatomaceous earth (Celite 545, 5 grams), and dried in vacuo. The sample was purified on a column of silicagel G (70-230 mesh) using a step gradient elution method (9:1; 8:2; 7:3; 6:4; and 1:1 chloroform:methariol; 200 mL each) as eluent. The second major product fractions to elute from the column (Rf=0.64; SiO2: irrigant=7:3 chloroform:methanol) were combined, evaporated and dried in vacuo to give a yellow solid (53 mg,.14% theoretical yield). 1H-n.m.r. (d6-DMSO) δ:9.9 (s,1H,N-H), 7.5 (d, 2H, Ph-H), 6.9 (d, 2H, Ph-H), 6.4-5.9 (m, 4H, CC-H), 5.1 (d, 1H, -OH), 4.8 (d, 1H, -OH), 4.7(d, 1H, H-1), 4.6(m, 1H, -OH), 4.5(d, 1H, -OH), 3.7(d, 1H, H-4), 3.5-3.1(m, 5H, ring protons), 2.3(s, 3H, -CH3), 2.0 (m, 2H, CH2), 2.0 (s, 3H, -CH3), 1.7 (s, 3H, -CH3), 1.5 (m, 2H, CH2), 1.4 (m, 2H, CH2) and 1.0 (s, 6H, 2×-CH3)
  • 17
  • [ 162221-00-3 ]
  • [ 5094-33-7 ]
  • 4-(6-ethoxy-7-methyl-1,8-naphthyridin-4-ylamino)phenyl β-D-galactopyranoside hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Example 32 A solution of 4-aminophenyl-β-D-galactopyranoside (2.08 g) in IMS (50 ml) was added to a solution of 5-chloro-3-ethoxy-2-methyl-1,8-naphthyridine (1.7 g) in IMS (30 ml). The mixture was boiled under reflux for 18 hours. The mixture was cooled and filtered to give 4-(6-ethoxy-7-methyl-1,8-naphthyridin-4-ylamino)phenyl β-D-galactopyranoside hydrochloride, m.p. 223-225 C. Active (1/1) at 30 mg/kg.
  • 18
  • palladium-on-active charcoal [ No CAS ]
  • [ 3150-24-1 ]
  • [ 5094-33-7 ]
YieldReaction ConditionsOperation in experiment
78% In methanol; water; EXAMPLE 1.23 p-Aminophenyl β-D-galactopyranoside p-Nitrophenyl β-D-galactopyranoside (3.0 g, 10 mmol) is dissolved in methanol/water 1:1 (50 ml) and, after addition of palladium-on-active charcoal (10% of Pd, 200 mg), hydrogenation is carried out in a hydrogen atmosphere under a slightly increased pressure for 3 hours. The suspension is filtered over Celite and the material on the filter is washed with hot methanol/water 1:1 (100 ml). Concentration of the filtrate in vacuo and recrystallization from methanol gives colourless crystals (2.11 g, 78%); TLC [methanol]: Rf=0.62; [α]20=-39.5 (c=1.0/H2O); melting point=166 C.
  • 19
  • [ 5094-33-7 ]
  • [ 103725-47-9 ]
  • [ 1208256-32-9 ]
  • 20
  • [ 55750-63-5 ]
  • [ 5094-33-7 ]
  • [ 1415663-14-7 ]
  • 21
  • [ 91574-64-0 ]
  • [ 5094-33-7 ]
  • [ 1415663-13-6 ]
  • 22
  • [ 1415663-10-3 ]
  • [ 5094-33-7 ]
  • [ 1415663-16-9 ]
  • 23
  • [ 1425814-66-9 ]
  • [ 5094-33-7 ]
  • [ 1425814-78-3 ]
  • 25
  • [ 86520-63-0 ]
  • [ 5094-33-7 ]
  • 26
  • [ 3947-62-4 ]
  • [ 5094-33-7 ]
  • 27
  • [ 25878-60-8 ]
  • [ 5094-33-7 ]
  • 28
  • [ 42011-36-9 ]
  • [ 5094-33-7 ]
  • 29
  • [ 4163-60-4 ]
  • [ 5094-33-7 ]
  • 30
  • [ 100-02-7 ]
  • [ 5094-33-7 ]
  • 31
  • (-)-(2S,4R)-1-aza-7-ethoxycarbonyl-6-hydroxy-8-oxo-2-phenyl-3-thiabicyclo[3.3.0]oct-6-ene [ No CAS ]
  • [ 5094-33-7 ]
  • (-)-(2S,5R)-6-hydroxy-8-oxo-2-phenyl-N-(4-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-5,8-dihydro-1H,3H-pyrrolo[1,2-c]thiazole-7-carboxamide [ No CAS ]
  • 33
  • [ 108-73-6 ]
  • [ 5094-33-7 ]
  • [ 58130-70-4 ]
  • 34
  • C10H12FNO4S [ No CAS ]
  • [ 5094-33-7 ]
  • 3-phenylpropyl (N-(4-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)sulfamoyl)carbamate [ No CAS ]
Same Skeleton Products
Historical Records