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[ CAS No. 94142-97-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 94142-97-9
Chemical Structure| 94142-97-9
Structure of 94142-97-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 94142-97-9 ]

CAS No. :94142-97-9 MDL No. :MFCD03001669
Formula : C10H14O3 Boiling Point : -
Linear Structure Formula :C6H4(CH3)2(O)2(C(CH3)OH) InChI Key :DIJDAMFZOHSRID-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :566977
Synonyms :

Calculated chemistry of [ 94142-97-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.31
TPSA : 54.37 ?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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.76 mg/ml ; 0.00965 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.7 mg/ml ; 0.00384 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.93
Solubility : 2.14 mg/ml ; 0.0117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 94142-97-9 ]

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 [ 94142-97-9 ]

* 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 [ 94142-97-9 ]

[ 94142-97-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 33985-71-6 ]
  • [ 94142-97-9 ]
  • (E)-2-(3-(1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-yl)-1-hydroxyallylidene)-5,5-dimethylcyclohexane-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
52% General procedure: To 2-acetyl-1,3-indandione 8 (1.88 g, 10 mmol) and correspondingderivative of benzaldehyde 1,3,4,7,10 (10 mmol) piperidine(5 mmol) was added. Reaction mixture was refluxed at 110 Cfor 4 h, then it was cooled to 80 C and 8 ml of ethanol was added.Solution was boiled for 30 min, and after cooling, the formedcrystals were filtered off and washed with ethanol. Products wererecrystallized from CH2Cl2 and EtOH mixture.
  • 2
  • [ 94142-97-9 ]
  • [ 161420-87-7 ]
  • (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
77% With N-ethyl-N,N-diisopropylamine; In ethanol; at 25℃; for 20h; (3) 70.5 g (0.21 mol) of fmoc-dab-OH was added to the reactor,Then add 705 ml of absolute ethanol and then add 57.4 g (0.32 mol) of DDE-OH.Then, 27.1 g (0.21 mol) of DIEA was used, and then the temperature was raised to 25 C for 20 h.The reaction was followed by TLC, and after completion of the reaction, it was washed twice with ethyl ether petroleum ether mixture.Extraction with citric acid acidified ethyl acetate, washing with citric acid, washing with water, washing with saturated brine, drying and concentrating.And adding petroleum ether crystals to obtain a white solid, which is determined by nuclear magnetic resonance and mass spectrometry.That is, fmoc-dab(DDE)-OH, dried to obtain 80.5 g, and the yield was 77%.
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