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[ CAS No. 10597-52-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10597-52-1
Chemical Structure| 10597-52-1
Structure of 10597-52-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10597-52-1 ]

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Product Details of [ 10597-52-1 ]

CAS No. :10597-52-1 MDL No. :MFCD00220143
Formula : C7H5N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NEJMFSBXFBFELK-UHFFFAOYSA-N
M.W : 163.13 Pubchem ID :160949
Synonyms :

Calculated chemistry of [ 10597-52-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.92
TPSA : 74.5 ?2

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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.64
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.47
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.1 mg/ml ; 0.00673 mol/l
Class : Soluble
Log S (Ali) : -2.49
Solubility : 0.533 mg/ml ; 0.00327 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.28
Solubility : 0.852 mg/ml ; 0.00522 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 10597-52-1 ]

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 [ 10597-52-1 ]

* 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 [ 10597-52-1 ]

[ 10597-52-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 10597-52-1 ]
  • [ 182438-98-8 ]
  • [ 335065-63-9 ]
YieldReaction ConditionsOperation in experiment
42% To a stirred solution of 2.50 g (15.0 mmol) of Part A compound in 30 mL of DMF at room temperature under argon was added 3.0 g (22 mmol) of potassium carbonate and, after 30 min, 6.80 g (16.0 mmol) of [297.2] (prepared in Example 273 part A (2)). After 24h, the reaction mixture was quenched with 200 mL of water. The gummy solid that formed was collected, washed with water and dissolved in dichloromethane. This solution was washed twice with water, once with brine, dried (MgSO4) and evaporated. The resulting semi-solid was triturated with cold ether and collected. Without characterization, a stirred slurry of this material and 200 mg of 10% palladium-on-charcoal in 50 mL of ethanol was purged with argon and evacuated three times. Hydrogen was introduced to the partially evacuated solution via a bladder. After 20 h, the reaction mixture was purged with argon, passed through a 0.45 μ nylon filter, washing with dichloromethane and evaporated. The oily product was purified by flash chromatography on silica gel (5x25 cm columm, 3:97 methanol/ethyl acetate) to give title compound as a white amorphous solid, 3.02 g, 42% overall yield from Part A compound.
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