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[ CAS No. 104-52-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 104-52-9
Chemical Structure| 104-52-9
Structure of 104-52-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 104-52-9 ]

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Product Details of [ 104-52-9 ]

CAS No. :104-52-9 MDL No. :MFCD00001001
Formula : C9H11Cl Boiling Point : No data available
Linear Structure Formula :- InChI Key :XZBXAYCCBFTQHH-UHFFFAOYSA-N
M.W : 154.64 Pubchem ID :7706
Synonyms :
Chemical Name :3-Phenylpropyl Chloride

Calculated chemistry of [ 104-52-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.82
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
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) : -4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 3.55
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 3.56
Log Po/w (SILICOS-IT) : 3.47
Consensus Log Po/w : 3.15

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.28
Solubility : 0.0809 mg/ml ; 0.000523 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.09 mg/ml ; 0.000582 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.00949 mg/ml ; 0.0000614 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.04

Safety of [ 104-52-9 ]

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

Application In Synthesis of [ 104-52-9 ]

* 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 [ 104-52-9 ]

[ 104-52-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 127-08-2 ]
  • [ 104-52-9 ]
  • [ 122-72-5 ]
  • 2
  • [ 127-09-3 ]
  • [ 104-52-9 ]
  • [ 122-72-5 ]
YieldReaction ConditionsOperation in experiment
80% With Fe3O4*SiO2/DABCO; In water; at 90℃; for 2.5h; General procedure: To a suspension of alkyl halide (1 mmol) and nucleophilic reagents(NaOAc or KSCN) (2 mmol) in water (5 mL), Fe3O4SiO2/DABCO(0.225 g) was added and the mixture was stirred at 90 C for the lengths of time shown in Table 1. After completion of the reaction as indicated by TLC [using n-hexane/ethyl acetate (5:1)], the reaction was allowed to cool to room temperature and the magnetic catalyst was concentrated on the side wall of the reaction vessel using an external magnet. The reaction mixture residue was poured into water (10 mL)and extracted with EtOAc (3 × 10 mL). The combined organic layers were dried over anhydrous Na2SO4, filtered and evaporated in vacuo to give the product in 74% to 91% isolated yields.
  • 3
  • [ 13472-61-2 ]
  • [ 104-52-9 ]
  • [ 879893-72-8 ]
  • 4
  • [ 574745-97-4 ]
  • [ 104-52-9 ]
  • [ 91-00-9 ]
  • C31H29N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
70.3% 2.1 g of compound 1 was dissolved into 15mL of DMF, add 1.39 g of potassium carbonate, stir at 50 C with heating, add the drops of 3-phenylpropyl chloride (1.55g), heat to reflux, and react for 2h, and then cool at 60 C, added the drops of Diphenyl methylamine (1.83g), heat again to reflux, carry on reaction for 1.5h, after the reaction, filter, filter cake washed with a small amount of DMF, the filtrate is distilled off under reduced pressure, add 15g of ice water, stir, and filter and obtained a crude product, adding the crude product to methanol and then, it is made into salt with concentrated hydrochloric acid, by filter obtained hydrochloride salt of compound I-3, hydrochloride added into 6mL of water, adjust adjusting the pH at 8 with ammonium hydroxide and obtain a large amount of white powder, filter, dry, i.e. obtained Compound I-3 (3.34g, yield is 70.3%).
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