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

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3d Animation Molecule Structure of 1968-05-4
Chemical Structure| 1968-05-4
Chemical Structure| 1968-05-4
Structure of 1968-05-4 * Storage: {[proInfo.prStorage]}
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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 Ų

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.

  • Upstream synthesis route of [ 1968-05-4 ]
  • Downstream synthetic route of [ 1968-05-4 ]

[ 1968-05-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1968-05-4 ]
  • [ 122-51-0 ]
  • [ 6336-32-9 ]
YieldReaction ConditionsOperation in experiment
73% With sulfuric acid In methanol for 5 h; Reflux A solution of 25.0 g (101.5 mmol) of 3,3-methylenediindole and 15.1 g (101.5 mmol) of triethyl orthoformate in 400 ml of methanol was added with 1.4 ml of concentrated sulfuric acid and stirred for 5 h while refluxing under heating. The reaction solution was cooled in an iced water bath. The precipitate was collected by filtration and washed with 500 ml of methanol, to obtain 19.0 g of brown solid, which was identified as the following intermediate 2-2 by FD-MS analysis (yield: 73percent).
69.9% With sulfuric acid In methanol for 1.05 h; Reflux In a 2000-ml three-necked flask that had been deaerated and filled with nitrogen were placed 50.69 g (0.2058 mole) of 3,3'-methylenediindole and 30.55 g (0.2061 mole) of triethyl orthoformate, then 640 g of methanol was added, and the mixture was stirred. To the mixture was added dropwise 5.0 g (0.0515 mole) of concentrated sulfuric over 3 minutes and the mixture was heated under reflux for 1 hour. The mixture was cooled to room temperature and the reddish brown crystals formed were collected by filtration and reslurried twice with 500 ml of methanol. The solvent was distilled off under reduced pressure and 36.81 g of solid C or indolo[3,2-b]carbazole (0.1438 mole, 69.9 percent yield) was obtained as a reddish brown powder.
Reference: [1] Archiv der Pharmazie, 1987, vol. 320, # 3, p. 280 - 282
[2] Patent: EP2738166, 2014, A1, . Location in patent: Paragraph 0168
[3] Patent: EP2080762, 2009, A1, . Location in patent: Page/Page column 26
  • 2
  • [ 1968-05-4 ]
  • [ 149-73-5 ]
  • [ 6336-32-9 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 10, p. 2879 - 2883
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