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[ CAS No. 7493-95-0 ] {[proInfo.proName]}

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Chemical Structure| 7493-95-0
Chemical Structure| 7493-95-0
Structure of 7493-95-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7493-95-0 ]

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Product Details of [ 7493-95-0 ]

CAS No. :7493-95-0 MDL No. :MFCD00065050
Formula : C12H15NO8 Boiling Point : -
Linear Structure Formula :- InChI Key :IFBHRQDFSNCLOZ-IIRVCBMXSA-N
M.W : 301.25 Pubchem ID :82000
Synonyms :
PNP-α-D-Gal;PNP-alpha-D-Gal
Chemical Name :(2R,3R,4S,5R,6R)-2-(Hydroxymethyl)-6-(4-nitrophenoxy)tetrahydro-2H-pyran-3,4,5-triol

Calculated chemistry of [ 7493-95-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 8.0
Num. H-bond donors : 4.0
Molar Refractivity : 69.41
TPSA : 145.2 ?2

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) : -8.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : -0.44
Log Po/w (WLOGP) : -1.23
Log Po/w (MLOGP) : -1.86
Log Po/w (SILICOS-IT) : -2.88
Consensus Log Po/w : -1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.38
Solubility : 12.6 mg/ml ; 0.0419 mol/l
Class : Very soluble
Log S (Ali) : -2.14
Solubility : 2.16 mg/ml ; 0.00718 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.41
Solubility : 778.0 mg/ml ; 2.58 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.12

Safety of [ 7493-95-0 ]

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 [ 7493-95-0 ]

* 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 [ 7493-95-0 ]

[ 7493-95-0 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 17042-39-6 ]
  • [ 7493-95-0 ]
  • 2
  • [ 7493-95-0 ]
  • [ 3398-86-5 ]
  • 3
  • [ 1824-94-8 ]
  • [ 7493-95-0 ]
  • [ 18449-79-1 ]
  • [ 81131-45-5 ]
  • 5
  • [ 108-24-7 ]
  • [ 48149-72-0 ]
  • [ 7493-95-0 ]
  • [ 120095-03-6 ]
  • 6
  • [ 108-24-7 ]
  • [ 72377-14-1 ]
  • [ 7493-95-0 ]
  • Acetic acid (2R,3R,4R,5R,6S)-2-acetoxymethyl-5-acetylamino-6-ethoxy-4-((2S,3R,4S,5S,6R)-3,4,5-triacetoxy-6-acetoxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-3-yl ester [ No CAS ]
  • 7
  • [ 5382-00-3 ]
  • [ 7493-95-0 ]
  • [ 114102-82-8 ]
  • 11
  • [ 7493-95-0 ]
  • [ 100-02-7 ]
YieldReaction ConditionsOperation in experiment
With Bacillus stearothermophillus alpha-glucosidase; water; at 37.0℃;pH 7.0;aq. phosphate buffer; Enzymatic reaction;Kinetics; General procedure: Enzymatic reactions were performed as follows: a 1 muL aliquot of alpha-glucosidase stock solution (2.5 × 10-5 mg/mL) was placed onto the wall of each well of a 96-well plate containing 199 muL substrate (0-200 mM) and 100 mM phosphate buffer solution (pH 7.0), and incubated at 37 C for 3 min. The hydrolysis reaction was started by shaking the plate, thus mixing together the enzyme and buffer. The initial slopes of the absorbance at 405 nm against incubation time were converted into initial velocities using the molar extinction co-efficient of p-nitrophenol at 405 nm (10900 cm-1 M-1). The initial velocities were estimated as the average of five measurements.The hydrolysis of substrates during the incubation time in the absence of enzyme was negligible ([p-nitrophenol]background <6.5 × 10-7 mM min-1) even in the presence of solute 6 (0-1000 mM).
  • 12
  • [ 7493-95-0 ]
  • p-nitrophenyl 3-O-α-D-galactopyranosyl-α-D-galactopyranoside [ No CAS ]
  • p-nitrophenyl 2-O-α-D-galactopyranosyl-α-D-galactopyranoside [ No CAS ]
  • 13
  • [ 67-64-1 ]
  • [ 7493-95-0 ]
  • [ 29781-32-6 ]
  • [ 29781-31-5 ]
  • 14
  • [ 27891-73-2 ]
  • [ 7493-95-0 ]
  • (2R,3R,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-((2R,3S,4R,5R,6S)-4,5-Dihydroxy-2-hydroxymethyl-6-phenylsulfanyl-tetrahydro-pyran-3-yloxy)-3,5-dihydroxy-6-hydroxymethyl-tetrahydro-pyran-4-yloxy]-6-hydroxymethyl-tetrahydro-pyran-3,4,5-triol [ No CAS ]
  • C24H36O15S [ No CAS ]
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