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[ CAS No. 2675-94-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2675-94-7
Chemical Structure| 2675-94-7
Structure of 2675-94-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2675-94-7 ]

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Product Details of [ 2675-94-7 ]

CAS No. :2675-94-7 MDL No. :MFCD00078408
Formula : C7H13NO Boiling Point : -
Linear Structure Formula :- InChI Key :OVHHHVAVHBHXAK-UHFFFAOYSA-N
M.W : 127.18 Pubchem ID :17583
Synonyms :

Calculated chemistry of [ 2675-94-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.38
TPSA : 20.31 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.11
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.03
Solubility : 12.0 mg/ml ; 0.0942 mol/l
Class : Very soluble
Log S (Ali) : -1.07
Solubility : 10.9 mg/ml ; 0.0856 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.16
Solubility : 8.9 mg/ml ; 0.07 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 2675-94-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2675-94-7 ]

* 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 [ 2675-94-7 ]

[ 2675-94-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 7446-81-3 ]
  • [ 109-89-7 ]
  • [ 2675-94-7 ]
  • 2
  • [ 100-46-9 ]
  • [ 2675-94-7 ]
  • [ 13304-62-6 ]
YieldReaction ConditionsOperation in experiment
98% Preparation 21 N-Benzylacrylamide The title compound was prepared as for Preparation 20 substituting N,N-diethylamine with benzylamine (3.4 mL, 31.1 mmol) to give the product as a clear oil (2.2 g, 98%). NMR (CDCl3): 4.5 (d, 2H), 5.5 (d, 1H), 5.9 (br, 1H), 6.1 (m, 1H), 6.35 (d, 1H), 7.2-7.4 (m, 5H). MS (thermospray): M/Z (MNa+) 184.3; C10H11NO+Na requires 184.1.
98% Preparation 21 N-Benzylacrylamide The title compound was prepared as for Preparation 20 substitutingN,N-diethylamine with benzylamine (3.4 mL, 31.1 mmol) to give the product as a clear oil (2.2 g, 98%). NMR (CDCl3): 4.5 (d, 2H), 5.5 (d, 1H), 5.9 (br, 1H), 6.1 (m, 1H), 6.35 (d, 1H), 7.2-7.4 (m, 5H). MS (thermospray): M/Z (MNa+) 184.3; C10H11NO + Na requires 184.1.
  • 3
  • [ 2675-94-7 ]
  • [ 37687-18-6 ]
  • (E)-3-(4-acetyl-1-methyl-1H-pyrazol-5-yl)-N,N-diethylacrylamide [ No CAS ]
  • 4
  • [ 35852-81-4 ]
  • [ 2675-94-7 ]
  • (E)-3-(4-chloro-1-methyl-1H-pyrazol-5-yl)-N,N-diethylacrylamide [ No CAS ]
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