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[ CAS No. 1968-05-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1968-05-4
Chemical Structure| 1968-05-4
Structure of 1968-05-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1968-05-4 ]

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Product Details of [ 1968-05-4 ]

CAS No. :1968-05-4 MDL No. :MFCD00195766
Formula : C17H14N2 Boiling Point : -
Linear Structure Formula :- InChI Key :VFTRKSBEFQDZKX-UHFFFAOYSA-N
M.W : 246.31 Pubchem ID :3071
Synonyms :
DIM;Arundine;HB 236

Calculated chemistry of [ 1968-05-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.06
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 79.61
TPSA : 31.58 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.99
Log Po/w (XLOGP3) : 4.1
Log Po/w (WLOGP) : 4.24
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 5.01
Consensus Log Po/w : 3.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.52
Solubility : 0.00745 mg/ml ; 0.0000303 mol/l
Class : Moderately soluble
Log S (Ali) : -4.47
Solubility : 0.00837 mg/ml ; 0.000034 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.1
Solubility : 0.0000197 mg/ml ; 0.00000008 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.91

Safety of [ 1968-05-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P273-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1968-05-4 ]

* 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 [ 1968-05-4 ]

[ 1968-05-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 700-06-1 ]
  • [ 1968-05-4 ]
YieldReaction ConditionsOperation in experiment
77% With sodium hydroxide; In water; for 1h;Heating / reflux; (a) 3,3'-Diindolylmethane (55). Indole-3-carbinol (54) (1.0 g, 6.79 mmol) in 10% aqueous NaOH solution (100 mL) was refluxed for 1 h. The solution was cooled, neutralized with carbon dioxide and the white precipitate was collected by filtration, which was then crystallized from toluene to yield 55 as a white solid (0.65 g, 77%): 1H NMR (300 MHz, CDCl3) delta 4.26 (s, 2, CH2), 6.94 (m, 2, PyH), 7.11 (m, 2, ArH), 7.21 (m, 2, ArH), 7.36 (m, 2, ArH), 7.64 (m, 2, ArH), 7.86 (br.s, 2, NH).
With sodium hydroxide; In water; for 1h;Reflux; Indole-3-carbinol (1.0 g, 6.79 mmol) in 10% aqueous NaOH solution (100 mL) was refluxed for 1 h. The solution was cooled, neutralized with carbon dioxide and the white precipitate was collected by filtration, which was then crystallized from toluene to yield 3,3'-Diindolylmethane as a white solid (0.65 g, 77%): 1H NMR (300 MHz, CDCl3) delta 4.26 (s, 2, CH2), 6.94 (m, 2, PyH), 7.11 (m, 2, ArH), 7.21 (m, 2, ArH), 7.36 (m, 2, ArH), 7.64 (m, 2, ArH), 7.86 (br. s, 2, NH).
With hydrogen chloride; In d(4)-methanol; for 0.0833333h;Conversion of starting material; OSU- A9 resists acid-catalyzed dimerization. We used a nuclear magnetic resonance (NMR) technique to analyze the chemical stability of OSU-A9 versus indole-3- carbinol in 0.1 N HCl by monitoring changes in the proton signal associated with CH2OH. Individual compounds (20 mg) were dissolved in 1 ml of deuterium-labeled methanol (CD3OD). The NMR spectra revealed signals for the methylene protons (indicated by *) at 4.73 ppm and 4.74 ppm for <strong>[700-06-1]indole-3-carbinol</strong> and OSU-A9, respectively (upper spectra, left and right panels). Addition of 100 mul of 0.1 N deuterium-labeled HCl to <strong>[700-06-1]indole-3-carbinol</strong> resulted in an immediate shift of the CH2 signal from 4.73 ppm to 4.66 ppm (t = 5 min), indicating the chemical transformation of <strong>[700-06-1]indole-3-carbinol</strong> to an acid reaction mixture consisting of DIM and other <n="38"/>oligomeric products. On the other hand, no appreciable change in the spectrum was noted after exposure of OSU- A9 to HCl for up to 8 h, indicating its significantly greater chemical stability.
  • 2
  • glucobrassicin [ No CAS ]
  • [ 700-06-1 ]
  • [ 771-51-7 ]
  • [ 1968-05-4 ]
  • 3
  • glucobrassicin [ No CAS ]
  • [ 700-06-1 ]
  • [ 771-51-7 ]
  • [ 1968-05-4 ]
  • 4
  • [ 700-06-1 ]
  • [ 1968-05-4 ]
  • 5,6,11,12,17,18-hexahydrocyclononane[1,2-b:4,5-b':7,8-b'']triindole [ No CAS ]
  • 5,6,11,12,17,18,23,24-octahydrocyclododeca[1,2-b:4,5-b': 7,8-b":10,11-b'"]tetraindole [ No CAS ]
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