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[ CAS No. 35166-33-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 35166-33-7
Chemical Structure| 35166-33-7
Structure of 35166-33-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 35166-33-7 ]

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Product Details of [ 35166-33-7 ]

CAS No. :35166-33-7 MDL No. :MFCD00085129
Formula : C5H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MDYHWQQHEWDJKR-UHFFFAOYSA-N
M.W : 113.12 Pubchem ID :2736567
Synonyms :

Calculated chemistry of [ 35166-33-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.6
TPSA : 46.26 ?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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.89
Solubility : 14.7 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (Ali) : -0.44
Solubility : 41.1 mg/ml ; 0.363 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.4
Solubility : 4.53 mg/ml ; 0.0401 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 35166-33-7 ]

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 [ 35166-33-7 ]

* 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 [ 35166-33-7 ]

[ 35166-33-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 35166-33-7 ]
  • [ 62254-74-4 ]
YieldReaction ConditionsOperation in experiment
39.71% With manganese(IV) oxide; In dichloromethane; at 25℃; for 16h; To a solution of (5-methylisoxazol-3-yl) methanol (10.0 g, 88.0 mmol, 1 eq.) in DCM (100 mL) was added MnO2 (38.4 g, 442 mmol, 5 eq.). The mixture was stirred at 25 C for 16 hours and filtrated. The filtrate was concentrated in vacuum to give 5- methylisoxazole-3-carbaldehyde (6.50 g, 35.0 mmol, 39.71 % yield) as yellow oil.1H NMR (400 MHz, CDCl3) δ = 10.12 (s, 1H), 6.40 (s, 1H) 2.53 (s, 3H).
39.71% With manganese(IV) oxide; In dichloromethane; at 25℃; for 16h; To a solution of (5-methylisoxazol-3-yl) methanol (10.0 g, 88.0 mmol, 1 eq.) in DCM (100 mL) was added MnO2 (38.4 g, 442 mmol, 5 eq.). The mixture was stirred at 25 C for 16 hours and filtrated. The filtrate was concentrated in vacuum to give 5- methylisoxazole-3-carbaldehyde (6.50 g, 35.0 mmol, 39.71 % yield) as yellow oil.1H NMR (400 MHz, CDCl3) δ = 10.12 (s, 1H), 6.40 (s, 1H) 2.53 (s, 3H).
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