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[ CAS No. 18469-52-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 18469-52-8
Chemical Structure| 18469-52-8
Structure of 18469-52-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 18469-52-8 ]

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Product Details of [ 18469-52-8 ]

CAS No. :18469-52-8 MDL No. :MFCD00468795
Formula : C9H11NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AQBJGAUQEJFPKZ-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :571728
Synonyms :

Calculated chemistry of [ 18469-52-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.39
TPSA : 52.32 ?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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 0.78
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.7 mg/ml ; 0.0164 mol/l
Class : Very soluble
Log S (Ali) : -1.88
Solubility : 2.15 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.509 mg/ml ; 0.00308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 18469-52-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 18469-52-8 ]

* 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 [ 18469-52-8 ]

[ 18469-52-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 694-82-6 ]
  • [ 18469-52-8 ]
  • [ 1429647-74-4 ]
YieldReaction ConditionsOperation in experiment
67% Using the synthetic procedure outlined in General Scheme 2, 2-fluoro- cyclohexanone (2.00 g, 17.22 mmol) and methyl 4-(aminomethyl)benzoate (3.47 g, 17.22 mmol) were stirred at room temperature in dichloroethane (50 mL) for 5 minutes. Sodium triacetoxyhydroborate (5.11 g, 24.11 mmol) was then added and the reaction mixture was then stirred at room temperature for 16 h. Water was added to reaction mixture and stirred for 5 min. Layers were separated and the organic layer was washed with NaHC0 3 (s), water, dried with sodium sulfate and concentrated in vacuo to give crude product which was purified by column chromatography (silica gel) using ethyl acetate/hexane (0 to 100%). The desired product, methyl 4-(((2- fluorocyclohexyl)amino)methyl)benzoate (3.20g, 67%), was isolated as a clear oil. MS (m/z): 275.3
  • 2
  • [ 30982-08-2 ]
  • [ 18469-52-8 ]
  • C19H21NO6 [ No CAS ]
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