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[ CAS No. 101-06-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 101-06-4
Chemical Structure| 101-06-4
Structure of 101-06-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 101-06-4 ]

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Product Details of [ 101-06-4 ]

CAS No. :101-06-4 MDL No. :MFCD00020574
Formula : C16H19NO Boiling Point : -
Linear Structure Formula :(C6H5CH2)2NCH2CH2OH InChI Key :WTTWSMJHJFNCQB-UHFFFAOYSA-N
M.W : 241.33 Pubchem ID :22657
Synonyms :

Calculated chemistry of [ 101-06-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 74.37
TPSA : 23.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.38
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.05
Solubility : 0.214 mg/ml ; 0.000886 mol/l
Class : Soluble
Log S (Ali) : -2.71
Solubility : 0.47 mg/ml ; 0.00195 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.3
Solubility : 0.00121 mg/ml ; 0.000005 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 101-06-4 ]

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 [ 101-06-4 ]

* 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 [ 101-06-4 ]

[ 101-06-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 75-21-8 ]
  • [ 103-49-1 ]
  • [ 101-06-4 ]
YieldReaction ConditionsOperation in experiment
In methanol; A. Condensed ethylene oxide (7 ml, 125 mmol) was added to a mixture of dibenzylamine (19.2 ml, 100 mmol) in methanol (20 ml) cooled to 0C. After 2 hours at room temperature, the mixture was evaporated without heating above room temperature. The residue was distilled to afford the title compound, bp. 220-225C/25 mm, which solidified on standing, mp 48C.
at 130℃; under 3102.97 Torr; for 18h;Inert atmosphere; Autoclave; Large scale; Dibenzylamine (7627 g) was charged to a 24-L N2-purged pressure vessel. The reactor was pressurized and vented several times with N2, then pressurized with N2 and heated to 130 C. Ethylene oxide (1880 g) was fed into the reactor at such a rate to keep the pressure below 60 psia (?4 h). Upon completing the ethylene oxide addition, the reaction mixture was stirred at 130 C for 14 h. After lowering the temperature to 60 C and releasing pressure, 45%potassium hydroxide (70 g) was added to the vessel and the reaction mixture stirred at 110 C to remove water. The temperature was increased to 130 C and butylene oxide (11,277 g) was fed into the reactor at such a rate to keep the pressure below 60 psia (~31 h). Upon completing the addition, the reaction mixture was stirred for 4 h at 130 C. The reaction mixture was cooled to room temperature and the reaction mixture neutralized with acetic acid.
  • 2
  • [ 59-67-6 ]
  • [ 101-06-4 ]
  • [ 109867-24-5 ]
  • 3
  • [ 74-96-4 ]
  • [ 101-06-4 ]
  • 2-dibenzylamino-ethanol; hydrobromide [ No CAS ]
  • 4
  • [ 874512-36-4 ]
  • [ 101-06-4 ]
  • cyclopent-2-enyl-[2]thienyl-acetic acid-(2-dibenzylamino-ethyl ester) [ No CAS ]
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