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[ CAS No. 696-22-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 696-22-0
Chemical Structure| 696-22-0
Structure of 696-22-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 696-22-0 ]

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Product Details of [ 696-22-0 ]

CAS No. :696-22-0 MDL No. :MFCD00462235
Formula : C5H6N2O2 Boiling Point : No data available
Linear Structure Formula :CH3C3H2N2CO2H InChI Key :WSMQKESQZFQMFW-UHFFFAOYSA-N
M.W : 126.11 Pubchem ID :9822
Synonyms :

Calculated chemistry of [ 696-22-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.51
TPSA : 65.98 ?2

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 : No
Log Kp (skin permeation) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.46
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : -0.4
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.27
Solubility : 6.78 mg/ml ; 0.0538 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 4.63 mg/ml ; 0.0367 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.95
Solubility : 14.0 mg/ml ; 0.111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 696-22-0 ]

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

Application In Synthesis of [ 696-22-0 ]

* 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 [ 696-22-0 ]

[ 696-22-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 696-22-0 ]
  • [ 17827-60-0 ]
YieldReaction ConditionsOperation in experiment
68% With sulfuric acid; In methanol; for 20.0h;Reflux; To a stirred solution of l-methyl-1H-pyrazole-5-carboxylic acid (58, 1g, 7.9mmol) in methanol (16 mL) was added sulfuric acid (0.42mL, 7.9mmol) and the reaction mixture was refluxed for 20 hours. Volatiles were removed under vacuum and the residue was dissolved with EtOAc. The solution was washed with sat. NaHCO3, brine sequentially, dried over anhydrous sodium sulfate and concentrated to provide the title compound methyl 1-methyl-1H-pyrazole-5- carboxylate (59, 0.76 g, 68% yield) 1H-NMR (CHCl3-d, 400 MHz): δH 3.88 (3H, s), 4.19 (3H, s), 6.83 (1H, d, J = 2.0 Hz), 7.46 (1H, d, J = 2.0 Hz).). MS (m/z): 141.1 [M+H]+.
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